# This BibTeX File has been generated by
# the Typo3 extension 'Sixpack-4-T3 by Sixten Boeck'
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# Date: 09/06/2010
@Article{Valtiner2010a,
author = { Valtiner, Markus; Todorova, Mira; Neugebauer, Jörg },
title = { Hydrogen Adsorption on polar ZnO0001-Zn - extending equilibrium surface phase diagrams to kinetically stabilized structures },
journal = { Physical Review B },
year = { 2010 },
month = { 8 },
note = { (submitted) },
url = { http://edoc.mpg.de/493241 }
}
@Article{Counts2010a,
author = { Counts, W. A.; Friák, Martin; Raabe, D.; Neugebauer, Jörg },
title = { Ab Initio Guided Design of bcc Ternary Mg-Li-X (X=Ca, Al, Si, Zn, Cu) Alloys for Ultra-Lightweight Applications },
journal = { Advanced Engineering Materials },
year = { 2010 },
volume = { 12 },
number = { 7 },
pages = { 572--576 },
month = { 7 },
url = { http://edoc.mpg.de/491022 }
}
@Article{Lange2010a,
author = { Lange, Björn; Freysoldt, Christoph; Neugebauer, Jörg },
title = { Native and hydrogen-containing point defects in Mg3N2: A density functional theory study },
journal = { Physical Review B },
year = { 2010 },
volume = { 81 },
number = { 22 },
pages = { 224109 },
month = { 6 },
url = { http://edoc.mpg.de/478747 }
}
@Article{Friák2010a,
author = { Friák, Martin; Neugebauer, Jörg },
title = { Ab initio study of the anomalous volume-composition dependence },
journal = { Intermetallics },
year = { 2010 },
volume = { 18 },
pages = { 1316--1321 },
month = { 6 },
url = { http://edoc.mpg.de/478758 }
}
@Article{Friák2010b,
author = { Friák, Martin; Deges, J.; Krein, R.; Frommeyer, G.; Neugebauer, J. },
title = { Combined ab initio and experimental study of structural and elastic properties of Fe3Al-based ternaries },
journal = { Intermetallics },
year = { 2010 },
volume = { 18 },
pages = { 1310--1315 },
month = { 6 },
url = { http://edoc.mpg.de/478759 }
}
@Article{Krein2010a,
author = { Krein, R.; Friák, M.; Neugebauer, J.; Palm, M.; Heilmaier, M. },
title = { L21-ordered Fe-Al-Ti alloys },
journal = { Intermetallics },
year = { 2010 },
volume = { 18 },
pages = { 1360-1364 },
month = { 6 },
url = { http://edoc.mpg.de/478760 }
}
@Article{Körmann2010a,
author = { Körmann, Fritz; Dick, Alexey; Hickel, Tilmann; Neugebauer, Jörg },
title = { Rescaled Monte Carlo approach for magnetic systems: Ab initio thermodynamics of bcc iron },
journal = { Physical Review B },
year = { 2010 },
volume = { 81 },
pages = { 134425 },
month = { 4 },
url = { http://edoc.mpg.de/478748 }
}
@Article{von2010a,
author = { von Pezold, Johann; Dick, Alexey; Friák, Martin; Neugebauer, Jörg },
title = { Generation and performance of special quasirandom structures for studying the elastic properties of random alloys: Application to Al-Ti },
journal = { Physical Review B },
year = { 2010 },
volume = { 81 },
pages = { 0942031--0942037 },
month = { 3 },
url = { http://edoc.mpg.de/443397 }
}
@Article{Hallstedt2010a,
author = { Hallstedt, B.; Djurovica, D.; von Appen, J.; Dronskowski, R.; Dick, A.; Körmann, F.; Hickel, T.; Neugebauer, J. },
title = { Thermodynamic properties of cementite (Fe3C) },
journal = { Calphad },
year = { 2010 },
volume = { 34 },
pages = { 129--133 },
month = { 1 },
url = { http://edoc.mpg.de/441512 }
}
@Article{Nikolov2010a,
author = { Nikolov, S.; Petrov, M.; Lymperakis, L.; Friák, M.; Sachs, C.; Fabritius, H.; Raabe, D.; Neugebauer, J. },
title = { Revealing the Design Principles of High-Performance Biological Composites Using Ab initio and Multiscale Simulations: the Example of Lobster Cuticle },
journal = { Advanced Materials },
year = { 2010 },
volume = { 22 },
pages = { 519-526 },
month = { 0 },
url = { http://edoc.mpg.de/463697 }
}
@Article{Nikolov2010b,
author = { Nikolov, S.; Petrov, M.; Lymperakis, L.; Friák, M.; Sachs, C.; Fabritius, H.; Raabe, D.; Neugebauer, J. },
title = { Revealing the Design Principles of High-Performance Biological Composites Using Ab initio and Multiscale Simulations: the Example of Lobster Cuticle },
journal = { Advanced Materials },
year = { 2010 },
volume = { 22 },
pages = { 519-526 },
month = { 0 },
url = { http://edoc.mpg.de/463719 }
}
@Article{Marquardt2009a,
author = { Marquardt, O.; Boeck, S.; Freysoldt, C.; Hickel, T.; Neugebauer, J. },
title = { Plane-wave implementation of the real-space k.p formalism and continuum elasticity theory },
journal = { Computer Physics Communications },
year = { 2009 },
volume = { 181 },
pages = { 765--771 },
month = { 12 },
url = { http://edoc.mpg.de/434562 }
}
@Article{Boeck2009a,
author = { Boeck, Sixten; Freysoldt, Chistoph; Dick, Alexey; Ismer, Lars; Neugebauer, Jörg },
title = { The object-oriented DFT program library S/PHI/nX },
journal = { Computer Physics Communications },
year = { 2009 },
month = { 12 },
note = { (Submitted) },
url = { http://edoc.mpg.de/443403 }
}
@Article{Marquardt2009a,
author = { Marquardt, O.; Hickel, T.; Neugebauer, J. },
title = { Polarization-induced charge carrier separation in polar and nonpolar grown GaN quantum dots },
journal = { Journal of Applied Physics },
year = { 2009 },
volume = { 106 },
pages = { 083707 },
month = { 10 },
url = { http://edoc.mpg.de/438998 }
}
@Article{Dick2009a,
author = { Dick, A.; Hickel, T.; Neugebauer, J. },
title = { The Effect of Disorder on the Concentration-Dependence of Stacking Fault Energies in Fe1-xMnx – a First Principles Study },
journal = { Steel Research International },
year = { 2009 },
volume = { 80 },
number = { 9 },
pages = { 603--608 },
month = { 9 },
url = { http://edoc.mpg.de/438879 }
}
@Article{Freysoldt2009a,
author = { Freysoldt, C.; Boeck, S.; Neugebauer, J. },
title = { Direct minimization technique for metals in density-functional theory },
journal = { Physical Review B },
year = { 2009 },
volume = { 79 },
number = { 241103(R) },
month = { 6 },
url = { http://edoc.mpg.de/400823 }
}
@Article{Udyansky2009a,
author = { Udyansky, A.; von Pezold, J.; Bugaev, N. V.; Friák, M.; Neugebauer, J. },
title = { Interplay between long-range elastic and short-range chemical interactions in Fe-C martensite formation },
journal = { Physical Review B },
year = { 2009 },
volume = { 79 },
pages = { 224112 },
month = { 6 },
url = { http://edoc.mpg.de/433147 }
}
@Article{Lymperakis2009a,
author = { Lymperakis, Liverios; Neugebauer, Jörg },
title = { Large anisotropic adatom kinetics on nonpolar GaN surfaces: Consequences for surface morphologies and nanowire growth },
journal = { Physical Review B },
year = { 2009 },
volume = { 79 },
pages = { 241308 },
month = { 6 },
url = { http://edoc.mpg.de/443407 }
}
@Article{Körmann2009a,
author = { Körmann, F.; Dick, A.; Hickel, T.; Neugebauer, J. },
title = { Pressure dependence of the Curie temperature in bcc iron studied by ab initio simulations },
journal = { Physical Review B },
year = { 2009 },
volume = { 79 },
pages = { 184406 },
month = { 5 },
url = { http://edoc.mpg.de/378785 }
}
@Article{Grabowski2009a,
author = { Grabowski, B.; Ismer, L.; Hickel, T.; Neugebauer, J. },
title = { Ab initio up to the melting point: Anharmonicity and vacancies in aluminum },
journal = { Physical Review B },
year = { 2009 },
volume = { 79 },
pages = { 134106-1--134106-16 },
month = { 4 },
url = { http://edoc.mpg.de/438878 }
}
@Article{Abu-Farsakh2009a,
author = { Abu-Farsakh, H.; Neugebauer, J. },
title = { Enhancing nitrogen solubility in GaAs and InAs by surface kinetics: An ab initio study },
journal = { Physical Review B },
year = { 2009 },
volume = { 79 },
pages = { 155311 },
month = { 4 },
url = { http://edoc.mpg.de/378141 }
}
@Article{Young2009a,
author = { Young, T. D.; Marquardt, O. },
title = { Influence of strain and polarisation on electronic properties of a GaN/AlN quantum dot },
journal = { Physica Status Solidi (c) },
year = { 2009 },
volume = { 6 },
number = { S557 },
pages = { S557-S560 },
month = { 1 },
url = { http://edoc.mpg.de/377644 }
}
@Article{Freysoldt2009a,
author = { Freysoldt, Christoph; Neugebauer, Jörg; Van de Walle, Chris G. },
title = { Fully ab initio finite-size corrections for charged defect supercell calculations },
journal = { Physical Review Letters },
year = { 2009 },
volume = { 102 },
pages = { 016402 },
month = { 1 },
url = { http://edoc.mpg.de/378147 }
}
@Article{Counts2009a,
author = { Counts, W. A.; Friák, M.; Raabe, D.; Neugebauer, J. },
title = { Using ab initio calculations in designing bcc Mg-Li alloys for ultra light-weight applications },
journal = { Acta Materialia },
year = { 2009 },
volume = { 57 },
pages = { 69--76 },
month = { 1 },
url = { http://edoc.mpg.de/395336 }
}
@Article{Uijttewaal2009a,
author = { Uijttewaal, M.; Hickel, T.; Neugebauer, J.; Gruner, M. E.; Entel, P. },
title = { Understanding the phase transformations of the Ni2MnGa shape memory system from first principles },
journal = { Physical Review Letters },
year = { 2009 },
volume = { 102 },
pages = { 035702 },
month = { 1 },
url = { http://edoc.mpg.de/400821 }
}
@Article{Valtiner2009a,
author = { Valtiner, M.; Todorova, M.; Grundmeier, G.; Neugebauer, J. },
title = { Temperature Stabilized reconstructions at polar ZnO(0001) },
journal = { Physical Review Letters },
year = { 2009 },
volume = { 103 },
number = { 6 },
pages = { 065502 },
month = { 0 },
url = { http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=PRLTAO000103000006065502000001&idtype=cvips&gifs=yes }
}
@Article{Hickel2009a,
author = { Hickel, T.; Dick, A.; Grabowski, B.; Körmann, F.; Neugebauer, J. },
title = { Steel design from fully parameter-free ab initio computer simulations },
journal = { Steel Research International },
year = { 2009 },
volume = { 80 },
pages = { 4--8 },
month = { 0 },
url = { http://edoc.mpg.de/377973 }
}
@Article{Counts2009a,
author = { Counts, W. A.; Friák, M.; Raabe, D.; Neugebauer, J. },
title = { Using ab intio calculations in designing bcc Mg-Li alloys for ultra light-weight applications },
journal = { Acta Materialia },
year = { 2009 },
volume = { 57 },
pages = { 69-76 },
month = { 0 },
url = { http://edoc.mpg.de/440953 }
}
@Article{Lymperakis2009a,
author = { Lymperakis, L.; Friák, M.; Neugebauer, J. },
title = { Atomistic calculations on interfaces: Bridging the length and time scales },
journal = { The European Physics Journal Special Topics },
year = { 2009 },
volume = { 177 },
pages = { 41--57 },
month = { 0 },
url = { http://edoc.mpg.de/441492 }
}
@Article{Nikolov2009a,
author = { Nikolov, S.; Petrov, M.; Lymperakis, L.; Friák, M.; Sachs, C.; Fabritius, Helge-Otto; Raabe, D.; Neugebauer, J. },
title = { Revealing the Design Principles of High-Performance Biological Composites Using Ab initio and Multiscale Simulations: The Example of Lobster Cuticle },
journal = { Advanced Materials },
year = { 2009 },
volume = { 21 },
pages = { 1--8 },
month = { 0 },
url = { http://edoc.mpg.de/441493 }
}
@Article{Christoph2009a,
author = { Christoph Freysoldt, Patrick Rinke, Matthias Scheffler },
title = { Controlling polarization at insulating surfaces: Quasiparticle calculations for molecules adsorbed on insulator films },
journal = { Phys. Rev. Lett. },
year = { 2009 },
volume = { 103 },
pages = { 056803 },
month = { 0 },
note = { (External publication) },
url = { http://www.edoc.mpg.de/432289 }
}
@Article{Ismer2009a,
author = { Ismer, Lars; Hickel, Tilmann; Neugebauer, Jörg },
title = { Ab initio study on the solubility and kinetics of hydrogen in austenitic high Mn steels },
journal = { Physical Review B },
year = { 2009 },
month = { 0 },
note = { (Submitted) },
url = { http://edoc.mpg.de/443414 }
}
@Article{Marquardt2008a,
author = { Marquardt, O.; Mourad, D.; Schulz, S.; Hickel, T.; Czycholl, G.; Neugebauer, J. },
title = { A comparison of atomistic and continuum theoretical approaches to determine electronic properties of GaN/AlN quantum dots },
journal = { Physical Review B },
year = { 2008 },
volume = { 78 },
pages = { 235302 },
month = { 12 },
url = { http://edoc.mpg.de/377770 }
}
@Article{Friák2008a,
author = { Friák, M.; Counts, W.; Raabe, D.; Neugebauer, J. },
title = { Error-propagation in multiscale approaches to the elasticity of polycrystals },
journal = { Physica Status Solidi (b) },
year = { 2008 },
volume = { 245 },
pages = { 2636--2641 },
month = { 11 },
url = { http://edoc.mpg.de/395333 }
}
@Article{Lencer2008a,
author = { Lencer, D.; Salinga, M.; Grabowski, B.; Hickel, T.; Neugebauer, J. },
title = { A map for phase-change materials },
journal = { Nature Materials },
year = { 2008 },
volume = { 7 },
pages = { 972--977 },
month = { 11 },
url = { http://edoc.mpg.de/395335 }
}
@Article{Friák2008a,
author = { Friák, M.; Counts, W. A.; Raabe, D.; Neugebauer, J. },
title = { Error-propagation in multiscale approaches to the elasticity of polycrystals },
journal = { Physica Status Solidi (B) },
year = { 2008 },
volume = { 245 },
pages = { 2636-2641 },
month = { 11 },
url = { http://edoc.mpg.de/423504 }
}
@Article{Friák2008b,
author = { Friák, M.; Sander, B.; Raabe, D.; Neugebauer, J. },
title = { Theory-guided design of Ti-based binaries for human implants },
journal = { Journal of Physics: Condensed Matter },
year = { 2008 },
volume = { 20 },
number = { 6 },
month = { 9 },
url = { http://edoc.mpg.de/379080 }
}
@Article{Körmann2008a,
author = { Körmann, F.; Dick, A.; Grabowski, B.; Hallstedt, B.; Hickel, T.; Neugebauer, J. },
title = { Free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions },
journal = { Physical Review B },
year = { 2008 },
volume = { 78 },
pages = { 033102 },
month = { 7 },
url = { http://edoc.mpg.de/366474 }
}
@Article{Ismer2008a,
author = { Ismer, L.; Ireta, J.; Neugebauer, J. },
title = { First principles free energy analysis of helix stability: The origin of the low entropy in pi-helices },
journal = { Journal of Physical Chemistry B },
year = { 2008 },
volume = { 112 },
pages = { 4109-4112 },
month = { 3 },
url = { http://edoc.mpg.de/327433 }
}
@Article{Rinke2008a,
author = { Rinke, P.; Winkelnkemper, M.; Qteish, A.; Bimberg, D.; Neugebauer, J.; Scheffler, M. },
title = { Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN },
journal = { Physical Review B },
year = { 2008 },
volume = { 77 },
pages = { 075202 },
month = { 2 },
url = { http://edoc.mpg.de/395330 }
}
@Article{Rinke2008b,
author = { Rinke, P.; Qteish, A.; Bimberg, D.; Neugebauer, J.; Scheffler, M. },
title = { Exciting prospects for solids: Exact-exchange based functionals meet quasiparticle energy },
journal = { Physica Status Solidi (b) },
year = { 2008 },
volume = { 245 },
number = { 5 },
pages = { 929--945 },
month = { 2 },
url = { http://edoc.mpg.de/395331 }
}
@Article{Ma2008a,
author = { Ma, D.; Friák, M.; Neugebauer, J.; Raabe, D., Roters, F. },
title = { Multiscale simulation of polycrystal mechanics of textured β-Ti alloys using ab initio and crystal-based finite element methods
},
journal = { Physica statatus solidi },
year = { 2008 },
volume = { B 245 },
pages = { 2642-2648 },
month = { 0 },
note = {
},
url = { http://edoc.mpg.de/396880 }
}
@Article{Counts2008a,
author = { Counts, W. A.; Friak, M.; Battaile, C. C.; D. Raabe, D.; Neugebauer, J. },
title = { A comparison of polycrystalline elastic constants computed by analytic homogenization schemes and FEM
},
journal = { Physica statatus solidi },
year = { 2008 },
volume = { B 245 },
pages = { 2630-2635 },
month = { 0 },
note = {
},
url = { http://edoc.mpg.de/396882 }
}
@Article{Sob2007a,
author = { Sob, M.; Friák, M.; Wang, L. G.; Kuriplach, J. },
title = { The role of ab initio electronic structure calculations in contemporary materials science - part 2 },
journal = { Journal of Functional Materials },
year = { 2007 },
volume = { 1 },
number = { 11 },
pages = { 408-418 },
month = { 11 },
url = { http://edoc.mpg.de/328905 }
}
@Article{Sob2007b,
author = { Sob, M.; Friák, M.; Wang, L. G.; Kuriplach, J. },
title = { The role of ab initio electronic structure calculations in contemporary materials science - part 1 },
journal = { Journal of Functional Materials },
year = { 2007 },
volume = { 1 },
number = { 10 },
pages = { 363-367 },
month = { 10 },
url = { http://edoc.mpg.de/328904 }
}
@Article{Raabe2007a,
author = { Raabe, D.; Sander, B.; Friak, M.; Ma D.; Neugebauer, J. },
title = { Theory-guided bottom-up design of beta-titanium alloys as biomaterials based on first principles calculations: Theory and experiments },
journal = { Acta Materialia },
year = { 2007 },
volume = { 55 },
number = { 13 },
pages = { 4475-4487 },
month = { 8 },
url = { http://edoc.mpg.de/321646 }
}
@Article{Soon2007a,
author = { Soon, A.; Wong, L.; Lee, M.; Todorova, M.; Delley, B.; Stampfl, C. },
title = { Nitrogen adsorption and thin surface nitrides on Cu(111) from first-principles },
journal = { Surface Science },
year = { 2007 },
volume = { 601 },
pages = { 4775 },
month = { 7 },
url = { http://edoc.mpg.de/327432 }
}
@Article{Rinke2007a,
author = { Rinke, P.; Qteish, A.; Neugebauer, J.; Scheffler, M. },
title = { Exciting prospects for solids: Exact-exchange based functionals meet quasiparticle energy calculations },
journal = { Ψk Newsletter },
year = { 2007 },
number = { 79 },
pages = { 163-189 },
month = { 2 },
url = { http://edoc.mpg.de/299722 }
}
@Article{van2007a,
author = { van Setten, M.J.; Uijttewaal, M.A.; de Wijs, G.A.; de Groot, R.A. },
title = { Thermodynamic stability of boron: the role of defects and zero point motion },
journal = { Journal of the American Chemical Society B },
year = { 2007 },
month = { 0 }
}
@Article{Abu-Farsakh2007a,
author = { Abu-Farsakh, Hazem; Qteish, Abdallah },
title = { Ionicity scale based on the centers of maximally localized Wannier functions },
journal = { Physical Review B },
year = { 2007 },
volume = { 75 },
number = { 8 },
pages = { 085201 },
month = { 0 },
affiliation = { Yarmouk University, Irbid, Jordan },
note = { (External publication) },
url = { http://link.aps.org/abstract/PRB/v75/e085201 }
}
@Article{Shokaryev2007a,
author = { Shokaryev, I.; Buurma, A.J.C.; Jurchescu, O.D; Uijttewaal, M.A.; de Wijs, G.A.; Palstra, T.T.M.; de Groot, R.A. },
title = { The electronic band structure of tetracene-TCNQ and perylene-TCNQ compounds },
journal = { J. Phys. Chem. B },
year = { 2007 },
month = { 0 }
}
@Article{Grabowski2007a,
author = { Grabowski, B.; Hickel, T.; Neugebauer, J.
},
title = { Ab initio study of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange-correlation-related error bars and chemical trends },
journal = { Physical Review B },
year = { 2007 },
volume = { 76 },
pages = { 024309 },
month = { 0 },
note = {
},
url = { edoc.mpg.de/318256 }
}
@Article{Albrecht2007a,
author = { Albrecht, Martin; Abu-Farsakh, Hazem; Remmele, Thilo; Geelhaar, Lutz; Riechert, Henning; Neugebauer, Jörg },
title = { Compositional Correlation and Anticorrelation in Quaternary Alloys: Competition Between Bulk Thermodynamics and Surface Kinetics },
journal = { Physical Review Letters },
year = { 2007 },
volume = { 99 },
pages = { 206103 },
month = { 0 },
url = { http://edoc.mpg.de/322917 }
}
@Article{Raabe2007a,
author = { Raabe, D.; Sander, B.; Friák, M.; Ma, D.; Neugebauer, J. },
title = { Theory-guided bottom-up design of β-titanium alloys as biomaterials based on first principles calculations: Theory and experiments },
journal = { Acta Materialia },
year = { 2007 },
volume = { 55 },
number = { 13 },
pages = { 4475-4487 },
month = { 0 },
note = { online available on www.sciencedirect.com },
url = { http://edoc.mpg.de/378940 }
}
@Article{Qteish2006a,
author = { Qteish, A.; Rinke, P.; Scheffler, M.; Neugebauer, J. },
title = { Exact-exchange-based quasiparticle energy calculations for the band gap, effective masses, and deformation potentials of ScN },
journal = { Physical Review B },
year = { 2006 },
volume = { 74 },
number = { 24 },
pages = { 245208-1 },
month = { 12 },
url = { http://edoc.mpg.de/290890 }
}
@Article{Neugebauer2006,
author = { Van de Walle, C.G.; Neugebauer, J. },
title = { Hydrogen in Semiconductors },
journal = { Annual Review of Materials Research },
year = { 2006 },
volume = { 36 },
number = { 179-198 },
month = { 8 },
abstract = { Hydrogen strongly affects the properties of electronic materials. Interstitial monatomic hydrogen is always electrically active and usually counteracts the prevailing conductivity of the semiconductor. In some materials, however, hydrogen acts as a source of doping. We describe the mechanisms that govern interactions between hydrogen and semiconductors, including monatomic hydrogen, hydrogen molecules, and hydrogen-related complexes. We also discuss the behavior of hydrogen on the surface and its role in the growth process. The fundamental principles are illustrated with practical examples, many of them for the technologically relevant case of gallium nitride. },
url = { http://edoc.mpg.de/291380 }
}
@Article{Dick2005,
author = { Pascual, J. I.; Dick, A.; Hansmann, M.; Rust, H.-P.; Neugebauer, J.; Horn, K. },
title = { Bulk Electronic Structure of Materials Resolved with Scanning Tunneling Microscopy },
journal = { Physical Review Letters },
year = { 2006 },
volume = { 96 },
pages = { 046801 },
month = { 2 },
abstract = { We combine scanning tunneling microscopy and density functional calculations to analyze the topology bulk bands projected onto the Ag(110) surface. Our data reveal the exitance of a pronounced increase in the density of states at the projected band edge associated with threedimensional band folding in the direction perpendicular to the surface. Due to this enhancement, band edge states dominate the scattering with surface monatomic steps, causing bulk band structure to be detectable by a surface-sensitive technique like STM.
},
url = { http://edoc.mpg.de/291371 }
}
@Article{Neugebauer2006,
author = { Wahn, M.; Neugebauer, J. },
title = { Generalized Wannier functions: An efficient way to construct ab-initio tight-binding parameters for group-III nitrides },
journal = { Physica Status Solidi B: Basic Research },
year = { 2006 },
volume = { 243 },
number = { 7 },
pages = { 1583–1587 },
month = { 1 },
abstract = { An ab-initio tight-binding (TB) parametrization has successfully been accomplished for the group-III nitrides GaN and InN as well as for GaAs. The approach allows for multi-scale electronic structure calculations while conserving the accuracy of the atomic scale. The method has been implemented into the plane-wave pseudopotential code S/PHI/nX (http://www.sfhingx.de [1]). Based on it we have performed careful checks of the efficiency (number of non-vanishing matrix elements of the TB Hamiltonian) and the accuracy (description of the bandstructure in comparison to the plane-wave basis). The effect of different exchange-correlation functionals (LDA, EXX) has also been investigated },
url = { http://edoc.mpg.de/291382 }
}
@Article{Qteish2005b,
author = { Qteish, A.; Al-Sharif, A.I.; Fuchs, M.; Scheffler, M.; Boeck, S.; Neugebauer, J. },
title = { Exact-exchange calculations of the electronic structure of AlN, GaN and InN },
journal = { Computer Physics Communications },
year = { 2005 },
volume = { 169 },
number = { 1-3 },
pages = { 28-31 },
month = { 7 },
abstract = { The electronic structure of the zincblende (ZB) phase of AlN, GaN and InN has been investigated by using the exact-exchange (EXX) Kohn–Sham density functional theory, with the Ga 3d and In 4d electrons treated both as valence states and as part of the frozen core. Our EXX bandgaps for AlN and GaN (obtained with the semicore Ga 3d electrons included as core states) are found to be in good agreement with previous EXX calculations, GW results and available experimental data. When the semicore d electrons are treated as valence states, the EXX bandgap of ZB-GaN is found to be in excellent agreement with the GW results. However, both the EXX and GW bandgaps are about 0.4 eV smaller than experiment. For InN, where the application of the GW approach is problematic, due the negative LDA bandgap, the EXX approach allows for a fully consistent treatment. Contrary to common belief, the removal of the self-interaction, by the EXX approach, does not account for the large discrepancies between the LDA (or GGA) results and experiment for the position of the semicore d bands },
keywords = { Exact-exchange; Electronic structure; Group-III nitrides },
url = { http://edoc.mpg.de/289766 }
}
@Article{Ismer2005a,
author = { Ismer, L.; Joel, J.; Boeck, S.; Neugebauer, J. },
title = { Phonon spectra and thermodynamic properties of the infinite polyalanine alpha helix: A density-functional-theory-based harmonic vibrational analysis },
journal = { Physical Review E },
year = { 2005 },
volume = { 71 },
pages = { 31911 },
month = { 0 },
abstract = { We have performed a density-functional theory harmonic vibrational analysis of the infinite polyalanine alpha helix. The calculated phonon dispersion spectrum shows excellent agreement to available experimental data, except for the high frequency hydrogen stretching modes which show characteristic shifts due to anharmonic effects. A major advantage compared to previously performed empirical force field studies is that long range effects such as electrostatic interaction and polarization are intrinsically taken into account for characterizing hydrogen bond formation in the helix. Our results indicate that these effects are crucial to accurately describe the low frequency acoustical branches and lead to a significantly better agreement with experiment for the specific heat in the low temperature range. },
url = { http://edoc.mpg.de/289763 }
}
@Article{Qteish2005a,
author = { Qteish, A.; Al-Sharif, A. I.; Fuchs, M.; Scheffler, M.; Boeck, S.; Neugebauer, J. },
title = { Role of semicore states in the electronic structure of group-III nitrides: An exact-exchange study },
journal = { Physical Review B },
year = { 2005 },
volume = { 72 },
pages = { 155317 },
month = { 0 },
abstract = { The band structure of the zinc-blende phase of AlN, GaN, and InN is calculated employing the exact-exchange (EXX) Kohn-Sham density-functional theory and a pseudopotential plane-wave approach. The cation semicore d-electrons are treated both as valence and as core states. The EXX band gaps of AlN and GaN (obtained with the Ga 3d electrons included as core states) are in excellent agreement with previous EXX results, GW calculations, and experiment. Inclusion of the semicore d-electrons as valence states leads to a large reduction in the EXX band gaps of GaN and InN. Contrary to common belief, the removal of the self-interaction, by the EXX approach, does not account for the large disagreement for the position of the semicore d electrons between the LDA results and experiment. },
url = { http://edoc.mpg.de/289765 }
}
@Article{Smith2005a,
author = { Smith, A. R.; Yang, R.; Yang, H. Q.; Dick, A.; Neugebauer, J.; Lambrecht, W. R. L. },
title = { Recent advances in atomic-scale spin-polarized scanning microscopy },
journal = { Microscopy Research and Technology },
year = { 2005 },
volume = { 66 },
number = { (2-3) },
pages = { 72-84 },
month = { 0 },
abstract = { The Mn3N2 (010) surface has been studied using spin-polarized scanning tunneling microscopy at the atomic scale. The principle objective of this work is to elucidate the properties and potential of this technique to measure atomic-scale magnetic structures. The experimental approach involves the use of a combined molecular beam epitaxy/scanning tunneling microscopy system that allows the study of atomically clean magnetic surfaces. Several key findings have been obtained. First, both magnetic and non-magnetic atomic-scale information has been obtained in a single spin-polarized image. Magnetic modulation of the height profile having an antiferromagnetic super-period of c 12.14 Å (6 atomic rows) together with a non-magnetic superstructure having a period of c/2 6.07 Å (3 atomic rows) was observed. Methods of separation of magnetic and non-magnetic profiles are presented. Second, bias voltage-dependent spin-polarized images show a reversal of the magnetic modulation at a particular voltage. This reversal is clearly due to a change in the sign of the magnetic term in the tunnel current. Since this term depends on both the tip’s as well as the sample’s magnetic local density of states, the reversal can be caused by either the sample or the tip. Third, the shape of the line profile was found to vary with the bias voltage, which is related to the energy-dependent spin contribution from the 2 chemically inequivalent Mn sites on the surface. Overall, the results shown here expand the application of the method of spin-polarized scanning tunneling microscopy to measure atomic-scale magnetic structures. },
url = { http://edoc.mpg.de/290771 }
}
@Article{Ireta2005a,
author = { Ireta, J.; Neugebauer, J.; Scheffler, M.; Rojo, A.; Galvan, M. },
title = { Structural transitions in the polyalanine a-Helix under uniaxial strain },
journal = { Journal of the American Chemical Society },
year = { 2005 },
volume = { 127 },
number = { 49 },
pages = { 17241 },
month = { 0 },
url = { http://edoc.mpg.de/289762 }
}
@Article{Northrup2005a,
author = { Northrup, J. E.; Neugebauer, J. },
title = { Metal-adlayer-stabilized ZnO(0001) sufaces: Towards a new growth mode for oxides },
journal = { Applied Physics Letters },
year = { 2005 },
volume = { 87 },
pages = { 141914 },
month = { 0 },
url = { http://edoc.mpg.de/289764 }
}
@Article{Neugebauer2005,
author = { Rinke, P.; Qteish, A.; Neugebauer, J.; Freysoldt, C; Scheffler, M. },
title = { Combining GW calculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound seminconductors },
journal = { New Journal of Physics },
year = { 2005 },
number = { 7 },
pages = { 126-160 },
month = { 0 },
url = { http://edoc.mpg.de/290770 }
}
@Article{Neugebauer2005,
author = { Albrecht, M.; Lymperakis, L.; Neugebauer, J.; Northrup, J. E.; Kirste, L.; Leroux, M.; Grzegory, I.; Porowski, S.; Strunk, H. P. },
title = { Chemically ordered AIGaN alloys: Spontaneous formation of natural quantum dots },
journal = { Physical Review B },
year = { 2005 },
volume = { B },
number = { 71 },
pages = { 035314 },
month = { 0 },
url = { http://edoc.mpg.de/289761 }
}
@Article{Smith2004,
author = { Smith, A. R.; Yang, R.; Yang, H. Q.; Lambrecht, W. R. L.; Dick, A.; Neugebauer, J. },
title = { Aspects of spin-polarized scanning tunneling microscopy at the atomic scale:
experiment, theory, and simulation
},
journal = { Surface Science },
year = { 2004 },
volume = { 561 },
pages = { 154-170 },
month = { 0 },
abstract = { The principle and method of atomic-scale spin-polarized scanning tunneling microscopy is discussed, and its application to the case of the (0 1 0) surface of g-phase Mn3N2 is presented. For this surface, new proofs of the spinpolarized effect are presented, and it is also shown that the spin-polarized effect can turn on and off with small changes to the tip apex which can occur during scanning; this indicates that the tip magnetic density of states can and does change at certain points during the experiment. It is also shown how to model height profile data using spin-polarized local density of states of the sample. As well, it is shown how to relate the equation for the total spin-polarized height profile to those of the separated magnetic and non-magnetic height profiles. Comparison of the experimental height profiles to the simulated height profiles based on spin-polarized local densities of states calculated from first-principles density functional theory is shown. In particular, a comparison is made between the results of using the atom-superposition method vs. a full Tersoff–Hamman simulation method. For the case of the transition metal nitride system here, it is shown that the latter method is crucial for a full understanding due to the directionality of the atomic orbital lobes.
}
}
@Article{NHR04,
author = { Nolting, W.; Hickel, T.; Ramakanth, A.; Reddy, G. G.; Lipowczan, M. },
title = { Carrier induced ferromagnetism in concentrated and diluted local-moment systems },
journal = { Physical Review B },
year = { 2004 },
volume = { 70 },
pages = { 075207 },
month = { 0 },
abstract = {
For modeling the magnetic properties of concentrated and diluted magnetic semiconductors,
we use the Kondo-lattice model. The magnetic phase diagram is derived by inspecting the static
susceptibility of itinerant band electrons, which are exchange coupled to localized magnetic
moments. It turns out that rather low band occupations favour a ferromagnetic ordering of the
local moment systems due to an indirect coupling mediated by a spin polarization of the itinerant
charge carriers. The disorder in diluted systems is treated by adding a CPA-type concept to the
theory. For almost all moment concentrations x, ferromagnetism is possible, however,
only for carrier concentrations n distinctly smaller than x. The charge
carrier compensation in real magnetic semiconductors (in Ga1-xMnxAs by e.g. antisites) seems to be a necessary condition for getting carrier induced ferromagnetism. },
url = { http://dx.doi.org/10.1103/PhysRevB.70.075207 }
}
@Article{Neugebauer2005,
author = { Northrup, J.E.; Neugebauer, J. },
title = { Strong affinity of hydrogen for the GaN(000-1) surface: Implications for molecular beam epitaxy and metalorganic chemical vapor deposition },
journal = { Applied Physics Letters },
year = { 2004 },
volume = { 85 },
pages = { 3429-3431 },
month = { 0 },
url = { dx.doi.org/10.1063/1.1808227 }
}
@Article{Neugebauer2004,
author = { Lymperakis, L.; Neugebauer, J.; Albrecht, M.; Remmele, T.; Strunk, H.P. },
title = { Strain induced metallization and deep electronic states around threading dislocations in GaN },
journal = { Physical Review Letters },
year = { 2004 },
volume = { 93 },
number = { 196401 },
month = { 0 },
url = { http://link.aps.org/abstract/PRL/v93/e196401 }
}
@Article{Neugebauer2004,
author = { Van de Walle, C.G.; Neugebauer, J. },
title = { First-principles calculations for defects and impurities: Applications to III-nitrides },
journal = { Journal of Applied Physics },
year = { 2004 },
number = { 95 },
pages = { 3851-3879 },
month = { 0 },
url = { dx.doi.org/10.1063/1.1682673 }
}
@Article{Neugebauer2004,
author = { Ireta, J.; Neugebauer, J.; Scheffler, M. },
title = { On the accuracy of DFT for describing hydrogen bonds; Dependence on the bond directionality },
journal = { Journal of Physical Chemistry },
year = { 2004 },
volume = { A },
number = { 108 },
pages = { 5692-5698 },
month = { 0 },
url = { dx.doi.org/10.1021/jp0377073 }
}
@Article{Park2002,
author = { Park, S. - J. and Han, H. N. and Oh, K. H. and Raabe, D. and Kim,J. K. },
title = { Finite element simulation of grain interaction and orientation fragmentationduring plastic deformation of BCC metals },
journal = { Materials Science Forum },
year = { 2002 },
volume = { 408-412 },
pages = { 371-376 },
month = { 0 },
url = { http://edoc.mpg.de/13970 }
}
@Article{Stratmann1991a,
author = { Stratmann, M. and Streckel, H. and Kim, K. T. and Yee, S. },
title = { The Investigation of the Corrosion Properties of Metal SurfacesCovered by thin Electrolyte Layers },
journal = { La Metallurgia Italiana },
year = { 1991 },
volume = { 83 },
pages = { 665-670 },
month = { 0 },
url = { http://edoc.mpg.de/219911 }
}
@Article{Stratmann1990b,
author = { Stratmann, M. and Kim, K. T. and Streckel, H. },
title = { Neue experimentelle Verfahren zur Untersuchung der atmosphärischenKorrosion von mit dünnen Elektrolytfilmen belegten Metallen },
journal = { Zeitschrift für Metallkunde },
year = { 1990 },
volume = { 81 },
pages = { 715-725 },
month = { 0 },
url = { http://edoc.mpg.de/219895 }
}
@Article{Stratmann1990e,
author = { Stratmann, M. and Streckel, H. and Kim, K. T. and Crockett, S. },
title = { On the Atmospheric Corrosion of Metals, which are covered withthin Electrolyte Layers, Part 3: The measurement of polarisationcurves on metal surfaces which are covered by thin electrolyte layers },
journal = { Corrosion Science },
year = { 1990 },
volume = { 30 },
pages = { 715-734 },
month = { 0 },
url = { http://edoc.mpg.de/219889 }
}
@Inbook{Counts2009a,
author = { Counts, W. A.; Friák, M.; Raabe, D.; Neugebauer, J. },
title = { Ab initio determined materials-design limits in ultra light-weight Mg-Li alloys },
year = { 2009 },
pages = { 133--137 },
month = { 0 },
note = { In Magnesium, 8th International Conference on Magnesium Alloys and their Applications. (WILEY-VCH, Weinheim, Germany). ISBN:978-3-527-32732-4 },
url = { http://edoc.mpg.de/441494 }
}
@Inbook{NHS05,
author = { Nolting, W.; Hickel, T.; Santos, C. },
title = { Carrier induced ferromagnetism in concentrated and diluted local-moment systems },
year = { 2005 },
volume = { 678 },
pages = { 47 },
month = { 0 },
abstract = { iluted magnetic semiconductors we use the s-f model (ferromagnetic Kondo-lattice model), which traces back the characteristic properties of such materials to an interband exchange coupling between itinerant conduction electrons and localized magnetic moments. For the electronic part an interpolation of the not exactly calculable electronic selfenergy between a maximum number of rigorously tractable limiting cases is aspired. Two possible implementations, which allow the evaluation of temperature-dependent quasiparticle densities of states and spectral densities in different parameter regimes, are presented. For constructing the magnetic phase diagram again two approaches are proposed. A modified RKKY-theory maps the interband exchange to an effective Heisenberg model, the exchange integrals of which turn out to be functionals of the electronic selfenergy getting therewith a distinct temperature and carrier concentration dependence. A second method derives the magnetic phase diagram from the paramagnetic susceptibility of the itinerant conduction electrons avoiding therewith a mapping of the s-f exchange onto an effective Heisenberg model. The latter procedure allows to inspect the influence of the moment disorder in diluted systems on magnetic stability by adding a CPA-type concept to the theory. For almost all moment concentrations x ferromagnetism is possible, however, only for carrier concentrations n distinctly smaller than x. This can be understood by inspecting the respective quasiparticle density of states. The charge carrier compensation in real magnetic semiconductors such as Ga_{1-x}Mn_xAs seems to be a necessary condition for getting carrier induced ferromagnetism. },
editor = { M. Donath and W. Nolting },
publisher = { Springer },
series = { Lecture Notes in Physics },
booktitle = { Local-moment ferromagnets: Unique properties for modern applications }
}
@Conference{Nazarov2009a,
author = { Nazarov, R.; Hickel, T.; Neugebauer, J. },
title = { First Principle Study on the Thermodynamics of Hydrogen in Iron and Steels },
year = { 2009 },
month = { 12 },
note = { MRS 2009 Fall Meeting, Boston, USA. 30.11-04.12.2009. (Poster) },
url = { http://edoc.mpg.de/441500 }
}
@Conference{Lange2009a,
author = { Lange, Björn; Freysoldt, Christoph; Neugebauer, Jörg },
title = { Highly p-doped GaN:Mg! What hinders the thermal drive-out of hydrogen? },
year = { 2009 },
month = { 11 },
note = { 2. Klausurtagung des Graduierten Kollegs: Mikro und Nanostrukturen in der Optoelektronik, Bad Karlshafen, Germany. 26-27.11.2009. (Invited talk) },
url = { http://edoc.mpg.de/441503 }
}
@Conference{Udyansky2009a,
author = { Udyansky, Alexander; Bugaev, Vladimir; von Pezold, Johann; Friák, Martin; Neugebauer, Jörg },
title = { An atomistic study of martensitic phases in dilute Fe-based solid solutions },
year = { 2009 },
month = { 11 },
note = { MRS Fall Meeting, Boston, USA. 30.11-4.12.2009. (Talk) },
url = { http://edoc.mpg.de/441511 }
}
@Conference{Counts2009a,
author = { Counts, William Art; Friák, Martin; Raabe, Dierk; Neugebauer, Jörg },
title = { Ab initio Determined Fundamental Materials-design Limits in Mg-Li-X (X = Al, Si, Zn, Ca, Cu) Ternaries },
year = { 2009 },
month = { 11 },
note = { Materials Research Society (MRS) meeting, 30.11-4.12.2009. Boston, USA. (Talk) },
url = { http://edoc.mpg.de/441514 }
}
@Conference{Friák2009a,
author = { Friák, Martin; Counts, William Art; Ma, Duancheng; Sander, Benedikt; Raabe, Dierk; Neugebauer, Jörg },
title = { Theory-guided Design of Bone-matched Ti-based Multi-phase Biomaterials },
year = { 2009 },
month = { 11 },
note = { Materials Research Society (MRS) meeting, Boston, USA. 30.11-4.12.2009. (Talk) },
url = { http://edoc.mpg.de/441515 }
}
@Conference{Friák2009b,
author = { Friák, Martin; Sob, Mojmir; Kim, Olga; Ismer, Lars; Neugebauer, Jörg },
title = { First principles study of the alpha-iron stability limits },
year = { 2009 },
month = { 11 },
note = { 448. Wilhelm und Else Heraeus-Seminar "Excitement in magnetism: Spin-dependent scattering and coupling of excitations in ferromagnets". Tegernsee, Germany. 22-25.11.2009. (Poster) },
url = { http://edoc.mpg.de/441516 }
}
@Conference{Grabowski2009a,
author = { Grabowski, Blazej; Ismer, Lars; Hickel, Tilmann; Neugebauer, Jörg },
title = { Ab initio up to the melting point: Anharmonicity and vacancies in aluminum },
year = { 2009 },
month = { 11 },
note = { MRS Fall Meeting, Boston, USA. 30.11-4.12.2009. (Talk) },
url = { http://edoc.mpg.de/441548 }
}
@Conference{Freysoldt2009a,
author = { Freysoldt, Christoph; Neugebauer, Jörg },
title = { Theory of defect distribution at semiconductor interfaces based on ab-initio thermodynamics },
year = { 2009 },
month = { 11 },
note = { MRS Fall Meeting, Boston, USA. 30.11-4.12.2009. (Talk) },
url = { http://edoc.mpg.de/441563 }
}
@Conference{Freysoldt2009b,
author = { Freysoldt, Christoph; Neugebauer, Jörg },
title = { Calculation of defect distribution at interfaces from ab-initio-based thermodynamic data },
year = { 2009 },
month = { 11 },
note = { MRS Fall Meeting, Boston, USA. 30.11-4.12.2009. (Talk) },
url = { http://edoc.mpg.de/441564 }
}
@Conference{Neumann2009a,
author = { Neumann, K.-U.; Neumann, K.; Ziebeck, K. R.; Hickel, Tilmann },
title = { Magnetic and Crystallographic Properties of Ni2MnGa based Alloys },
year = { 2009 },
month = { 11 },
note = { MRS 2009 Fall Meeting, Boston, USA. 30.11-4.12.2009. (Invited talk) },
url = { http://edoc.mpg.de/443417 }
}
@Conference{Marquardt2009a,
author = { Marquardt, Oliver; Hickel, Tilmann; Neugebauer, Jörg },
title = { Polarization-induced charge carrier separation in realistic polar and nonpolar grown GaN quantum dots },
year = { 2009 },
month = { 11 },
note = { Collaborative Conference on Interacting Nanostructures CCIN'09, San Diego, USA. 9-13.11.2009. (Talk) },
url = { http://edoc.mpg.de/443497 }
}
@Conference{von2009a,
author = { von Pezold, Johann; Lymperakis, Liverios; Neugebauer, Jörg },
title = { Understanding embrittlement in metals: A multiscale study of the Hydrogen-enhanced local plasticity mechanism },
year = { 2009 },
month = { 11 },
note = { Materials Research Society (MRS) Fall meeting, Boston, USA. 30.11-4.12.2009. (Talk) },
url = { http://edoc.mpg.de/443555 }
}
@Conference{Abu-Farsakh2009a,
author = { Abu-Farsakh, H.; Neugebauer, J. },
title = { Combined ab-initio and Monte Carlo calculations to explore the surface thermodynamics and kinetics of dilute nitrides },
year = { 2009 },
month = { 10 },
note = { 8th International Conference on Nitride Semiconductors (ICNS-8). 18-24.10.2009. Jeju, Korea. (Poster) },
url = { http://edoc.mpg.de/439004 }
}
@Conference{Lange2009a,
author = { Lange, Björn; Freysoldt, Christoph; Neugebauer, Jörg },
title = { Role of the parasitic Mg3N2 phase in post-groth activation of p-doped Mg:GaN },
year = { 2009 },
month = { 10 },
note = { ICNS-8. Jeju, Korea. 17-23.10.2009. (Poster) },
url = { http://edoc.mpg.de/441504 }
}
@Conference{Todorova2009a,
author = { Todorova, Mira; Neugebauer, Jörg },
title = { Extending the Concept of Semiconductor Defect Chemistry to Electro Chemistry: A Novel Approach to Construct ab Initio Electrochemical E/pH Diagrams },
year = { 2009 },
month = { 10 },
note = { 216th ECS Meeting, Vienna, Austria, 7.10.2009. (Talk) },
url = { http://edoc.mpg.de/441522 }
}
@Conference{Lymperakis2009a,
author = { Lymperakis, Liverios; Neugebauer, Jörg },
title = { Adatom Kinetics, Thermodynamics, and Si Incorporation on Non-Polar III-Nitride Surfaces: Implications on Nanowire Growth },
year = { 2009 },
month = { 10 },
note = { 8th International Conference on Nitride Semiconductors. ICC Jeju, South Korea. 18-23.10.2009. (Talk) },
url = { http://edoc.mpg.de/443406 }
}
@Conference{Hickel2009a,
author = { Hickel, Tilmann; Körmann, Fritz; Dick, Alexey; Neugebauer, Jörg },
title = { Considerations on the magnetic contribution to the free energy of Fe and related alloys },
year = { 2009 },
month = { 10 },
note = { MCA-Fe. International workshop "Modern computational approaches in iron based alloys”. Ekaterinburg, Russia. 1-3.10.2009. (Invited talk) },
url = { http://edoc.mpg.de/443422 }
}
@Conference{Dick2009a,
author = { Dick, Alexey; Hickel, Tilmann; Neugebauer, Jörg },
title = { Stacking Fault Energies In Austenitic FeMn Alloys: An Ab Initio Study },
year = { 2009 },
month = { 10 },
note = { Euromat 2009, Glasgow, United Kingdom. 7-10.09.2009. (Talk) },
url = { http://edoc.mpg.de/443486 }
}
@Conference{Nikolov2009a,
author = { Nikolov, S.; Petrov, M.; Friak, M.; Sachs, C.; Fabritius, H.; Ma, D.; Lymperakis, L.; Raabe, D.; Neugebauer, J. },
title = { Hierarchical modeling of the elastic properties of lobster cuticle via first principles calculations and mean-field homogenization },
year = { 2009 },
month = { 9 },
note = { 1st International Conference on Material Modeling. 15-17.09.2009. Dortmund, Germany. (Talk) },
url = { http://edoc.mpg.de/439018 }
}
@Conference{Nikolov2009b,
author = { Nikolov, S.; Petrov, M.; Friak, M.; Sachs, C.; Fabritius, H.; Ma, D.; Lymperakis, L.; Raabe, D.; Neugebauer, J. },
title = { Multi-Scale Hierarchical Modeling of the Mechanical Properties of Lobster Cuticle },
year = { 2009 },
month = { 9 },
note = { EUROMAT 2009. 7-10.09.2009. Glasgow, United Kingdom. (Talk) },
url = { http://edoc.mpg.de/439017 }
}
@Conference{Counts2009a,
author = { Counts, W. A.; Friak, M.; Raabe, D.; Neugebauer, J. },
title = { Theory Guided Design of Bcc Mg-Li Alloys for Ultra Light-Weight Applications },
year = { 2009 },
month = { 9 },
note = { EUROMAT 2009. 7-10.09.2009. Glasgow, United Kingdom. (Talk) },
url = { http://edoc.mpg.de/439016 }
}
@Conference{Holec2009a,
author = { Holec, D.; Friak, M.; Dlouhy, A.; Neugebauer, J. },
title = { Ab initio search for the NiTi ground state with shape-memory ability },
year = { 2009 },
month = { 9 },
note = { ESOMAT 2009. 6-10.09.2009. Prague, Czech Republic. (Talk) },
url = { http://edoc.mpg.de/439015 }
}
@Conference{Körmann2009a,
author = { Körmann, F.; Dick, A.; Grabowski, B.; Hickel, T.; Neugebauer, J. },
title = { Towards a first-principles understanding of the iron phase diagram },
year = { 2009 },
month = { 9 },
note = { Euromat 2009. 7-10.09.2009. Glasgow, UK. (Talk) },
url = { http://edoc.mpg.de/438994 }
}
@Conference{Friak2009a,
author = { Friak, M.; Sander, B.; Ma, D.; Raabe, D.; Neugebauer, J. },
title = { Theory-guided design of Ti-Nb alloys for biomedical applications },
year = { 2009 },
month = { 9 },
note = { 1st International Conference on Material Modeling. 15-17.09.2009. Dortmund, Germany. (Poster) },
url = { http://edoc.mpg.de/439019 }
}
@Conference{Counts2009a,
author = { Counts, W. A.; Friak, M.; Raabe, D.; Neugebauer, J. },
title = { Ab Initio Determined Materials-Design Limits in Ultra Light-Weight Mg-Li Alloys },
year = { 2009 },
month = { 9 },
note = { 8th International Conference on Magnesium Alloys and their Applications. 26-29.10.2009. Weimar, Germany. (Talk) },
url = { http://edoc.mpg.de/439022 }
}
@Conference{Udyansky2009a,
author = { Udyansky, Alexander; von Pezold, Johann; Friák, Martin; Neugebauer, Jörg },
title = { Influence of long-range C-C elastic interactions on the structural stability of dilute Fe-C solid solutions },
year = { 2009 },
month = { 9 },
note = { EUROMAT 2009, Glasgow, UK. 7-10.09.2009. (Talk) },
url = { http://edoc.mpg.de/441509 }
}
@Conference{Dick2009a,
author = { Dick, Alexey; Hickel, Tilmann; Neugebauer, Jörg },
title = { Thermodynamics of high-Mn steels from ab initio theory },
year = { 2009 },
month = { 9 },
note = { Workshop of the SFB761 "Steel - ab initio", 27-30.09.2009. Salzgitter, Germany. (Talk) },
url = { http://edoc.mpg.de/443399 }
}
@Conference{Hickel2009a,
author = { Hickel, Tilmann; Uijttewaal, M.; Neugebauer, Jörg },
title = { First principles determination of phase transitions in magnetic shape memory alloys },
year = { 2009 },
month = { 9 },
note = { 1st International Conference on Material Modeling, Dortmund, Germany. 15-17.09.2009. (Talk)
},
url = { http://edoc.mpg.de/443419 }
}
@Conference{Hickel2009b,
author = { Hickel, Tilmann; Uijttewaal, M.; Neugebauer, Jörg },
title = { First principles determination of phase transitions in magnetic shape memory alloys },
year = { 2009 },
month = { 9 },
note = { Euromat 2009, Glasgow, United Kingdom. 7-10.09.2009. (Talk) },
url = { http://edoc.mpg.de/443420 }
}
@Conference{Hickel2009c,
author = { Hickel, Tilmann; Neugebauer, Jörg },
title = { First principles determination of phase transitions in magnetic shape memory alloys },
year = { 2009 },
month = { 9 },
abstract = { Esomat 2009. The 8th European Symposium on Martensitic Transformations. Prague, Czech Republic. 7-11.09.2009. (Talk) },
url = { http://edoc.mpg.de/443421 }
}
@Conference{von2009a,
author = { von Pezold, Johann; Lymperakis, Liverios; Neugebauer, Jörg },
title = { A multiscale study of the Hydrogen-enhanced local plasticity (HELP) mechanism },
year = { 2009 },
month = { 9 },
note = { Euromat 2009, Glasgow, United Kingdom. 7-10.09.2009. (Talk) },
url = { http://edoc.mpg.de/443553 }
}
@Conference{Friak2009a,
author = { Friak, M.; Deges, J.; Krein, R.; Stein, F.; Palm, M.; Frommeyer, G.; Neugebauer, J. },
title = { Combining Experimental and Computational Methods in the Development of Fe3Al-based Materials },
year = { 2009 },
month = { 9 },
note = { 5th Discussion Meeting on the Development of Innovative Iron Aluminium Alloys (FEAL 2009)
Prague, Czech Republic },
url = { http://edoc.mpg.de/446448 }
}
@Conference{Friak2009b,
author = { Friak, M.; Counts, A. W.; Raabe, D.; Neugebauer, J. },
title = { Using Ab Initio Calculations in Designing BCC Mg-Li Alloys for Ultra Light-Weight Applications },
year = { 2009 },
month = { 8 },
note = { THERMEC'2009: International Conference on PROCESSING & MANUFACTURING OF ADVANCED MATERIALS },
url = { http://edoc.mpg.de/439003 }
}
@Conference{Nikolov2009a,
author = { Nikolov, S.; Petrov, M.; Friak, M.; Sachs, C.; Fabritius, H.; Ma, D.; Lymperakis, L.; Raabe, D.; Neugebauer, J. },
title = { Hierarchical modeling of the mechanical properties of lobster cuticle from the nanoscale up to the macroscale },
year = { 2009 },
month = { 8 },
note = { ICSMA 15: International Conference on the Strength of Materials. 16-21.08.2009.Dresden, Germany. (Talk) },
url = { http://edoc.mpg.de/439000 }
}
@Conference{Bugaev2009a,
author = { Bugaev, N. V.; Udyansky, A.; Demmer, T.; Diaz-Ortiz, A.; Wochner, P.; Dosch, H. },
title = { Reciprocal-space approach of highly inhomogeneous systems },
year = { 2009 },
month = { 8 },
note = { Gordon Research Conference "X-Ray Science". 2-7.08.2009. Colby College, Waterville, ME, USA. (Poster) },
url = { http://edoc.mpg.de/434564 }
}
@Conference{Freysoldt2009a,
author = { Freysoldt, Christoph; Pfanner, Gernot; Neugebauer, Jörg },
title = { What can EPR hyperfine parameters tell about the Si dangling bond? - A theoretical study },
year = { 2009 },
month = { 8 },
note = { International conference on amorphous and nanoporous semiconductors (ICANS) 23. Utrecht, Netherlands. 24-28.08.2009. (Talk) },
url = { http://edoc.mpg.de/441562 }
}
@Conference{Hickel2009a,
author = { Hickel, Tilmann; Körmann, Fritz; Dick, Alexey; Neugebauer, Jörg },
title = { First principles simulation of thermodynamic properties of iron and iron-based alloys },
year = { 2009 },
month = { 8 },
note = { Thermec'2009. International conference on processing & manufacturing of advanced materials. Berlin, Germany. 25-29.08.2009. (Talk) },
url = { http://edoc.mpg.de/443413 }
}
@Conference{Hickel2009b,
author = { Hickel, Tilmann; Grabowski, Blazej; Körmann, Fritz; Dick, Alexey; Neugebauer, Jörg },
title = { The accuracy of first principles methods inpredicting thermodynamic properties of metals },
year = { 2009 },
month = { 8 },
note = { XVIII International Material Research Conference. Cancun, Mexico.16-21.08.2009. (Invited talk) },
url = { http://edoc.mpg.de/443418 }
}
@Conference{Lange2009a,
author = { Lange, Björn; Freysoldt, Christoph; Neugebauer, Jörg },
title = { Role of the parasitic Mg3N2 phase in post-growth activation of p-doped Mg:GaN },
year = { 2009 },
month = { 6 },
note = { CECAM Workshop 09: Which Electronic Structure Method for the Study of Defects?. CECAM-HQ-EPFL, Lausanne, Switzerland. 8-10.06.2009. (Poster) },
url = { http://edoc.mpg.de/441502 }
}
@Conference{Freysoldt2009a,
author = { Freysoldt, Christoph; Neugebauer, Jörg; Van de Walle, C. G. },
title = { Fully ab initio supercell corrections for charged defects },
year = { 2009 },
month = { 6 },
note = { CECAM workshop "Which Electronic Structure Method for the Study of Defects?". Lausanne, Switzerland. 8-10.06.2009. (Invited talk) },
url = { http://edoc.mpg.de/441558 }
}
@Conference{Dick2009a,
author = { Dick, Alexey; Hickel, Tilmann; Neugebauer, Jörg },
title = { First Principles Predictions of Stacking Fault Properties in FeMn Alloys },
year = { 2009 },
month = { 5 },
note = { Asia Steel 2009, Busan, South Korea. 24-27.05.2009. (Invited talk) },
url = { http://edoc.mpg.de/443400 }
}
@Conference{von2009a,
author = { von Pezold, Johann; Lymperakis, Liverios; Neugebauer, Jörg },
title = { A multiscale study of the Hydrogen enhanced local plasticity (HELP) mechanism },
year = { 2009 },
month = { 5 },
note = { Asia Steel Conference 2009, Busan, South Korea. 24-27.05.2009. Busan, South Korea. (Talk) },
url = { http://edoc.mpg.de/443409 }
}
@Conference{Hickel2009a,
author = { Hickel, Tilmann; Grabowski, Blazej; Körmann, Fritz; Dick, Alexey; Neugebauer, Jörg },
title = { The accuracy of first principles methods in predicting thermodynamic properties of metals },
year = { 2009 },
month = { 5 },
note = { Asia Steel 2009. Busan, Korea. 24-27.05.2009. (Invited talk) },
url = { http://edoc.mpg.de/443423 }
}
@Conference{Hickel2009b,
author = { Hickel, Tilmann; Grabowski, Blazej; Ismer, Lars; Neugebauer, Jörg },
title = { Role of Atomistic Simulations in the Prediction of Thermodynamic Properties of Materials },
year = { 2009 },
month = { 5 },
note = { Workshop on Multi-Scale Computational Materials Design of Structural Materials, POSCO international center, Pohang, Korea. 27-30.05.2009. (Talk) },
url = { http://edoc.mpg.de/443424 }
}
@Conference{Freysoldt2009a,
author = { Freysoldt, Christoph; Pfanner, Gernot; Neugebauer, Jörg },
title = { What can EPR hyperfine parameters tell about the Si dangling bond? - A theoretical viewpoint. },
year = { 2009 },
month = { 4 },
note = { 1st International Workshop on the Staebler-Wronski effect. Berlin, Germany. 20-22.04.2009. (Invited talk) },
url = { http://edoc.mpg.de/441557 }
}
@Conference{Körmann2009a,
author = { Körmann, F.; Dick, A.; Grabowski, B.; Hickel, T.; Neugebauer, J. },
title = { The free energy of iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions },
year = { 2009 },
month = { 3 },
note = { International Workshop on Multiscale Materials Modelling (IWoM3). Berlin, Germany. 10-13.03.2009. (Poster) },
url = { http://edoc.mpg.de/434178 }
}
@Conference{Abu-Farsakh2009a,
author = { Abu-Farsakh, H.; Neugebauer, J. },
title = { The role of surface kinetics in achieving high non-equilibrium N concentrations in bulk GaAs },
year = { 2009 },
month = { 3 },
note = { DPG Spring Meeting 2009. Dresden, Germany. 22-27.03.2009. (Poster) },
url = { http://edoc.mpg.de/434180 }
}
@Conference{Körmann2009a,
author = { Körmann, F.; Dick, A.; Grabowski, B.; Hickel, T.; Neugebauer, J. },
title = { The free energy of iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions },
year = { 2009 },
month = { 3 },
note = { DPG Spring Meeting 2009. Dresden, Germany. 22-27.03.2009. (Talk) },
url = { http://edoc.mpg.de/434179 }
}
@Conference{Hickel2009a,
author = { Hickel, T.; Uijttewaal, M.; Grabowski, B.; Lencer, D.; Neugebauer, J. },
title = { First principles determination of structural phase transitions in smart materials },
year = { 2009 },
month = { 3 },
note = { International Workshop on Multiscale Materials Modelling (IWoM3). Berlin, Germany. 10-13.03.2009. (Poster) },
url = { http://edoc.mpg.de/412134 }
}
@Conference{Udyansky2009a,
author = { Udyansky, A.; von Pezold, J.; Friák, M.; Neugebauer, J. },
title = { Atomistic modeling of the strain-induced interactions between C atoms in Fe-C solid solutions },
year = { 2009 },
month = { 3 },
note = { International Workshop on Multiscale Materials Modelling (IWoM3). Berlin, Germany. 10-13.03.2009. (Poster) },
url = { http://edoc.mpg.de/433142 }
}
@Conference{Bugaev2009a,
author = { Bugaev, V.; Udyansky, A.; Demmer, T.; Diaz Ortiz, A.; Wochner, P.; Dosch, H. },
title = { Reciprocal-Space Approach of Highly Inhomogeneous Systems },
year = { 2009 },
month = { 3 },
note = { APS Spring Meeting 09. Pittsburgh, Pennsylvania, USA. 16-20.03.2009. (Talk) },
url = { http://edoc.mpg.de/433144 }
}
@Conference{Udyansky2009a,
author = { Udyansky, A.; von Pezold, J.; Friák, M.; Neugebauer, J. },
title = { An atomistic study of low-C tetragonal Fe-C states },
year = { 2009 },
month = { 3 },
note = { DPG Spring Meeting 2009. Dresden, Germany. 22-27.03.2009. (Talk) },
url = { http://edoc.mpg.de/433145 }
}
@Conference{Lange2009a,
author = { Lange, Björn; Freysoldt, Christoph; Neugebauer, Jörg },
title = { Role of the parasitic Mg3N2 phase in post-growth activation of p-doped Mg:GaN },
year = { 2009 },
month = { 3 },
note = { DPG Frühjahrstagung, TU Dresden, Dresden, Germany. 22-27.03.2009. (Talk) },
url = { http://edoc.mpg.de/441501 }
}
@Conference{Pfanner2009a,
author = { Pfanner, Gernot; Freysoldt, Christoph; Neugebauer, Jörg },
title = { Ab-initio calculations of hyperfine parameters for various Si-dangling bond models },
year = { 2009 },
month = { 3 },
note = { DPG spring meeting, TU Dresden, Dresden, Germany. 22-27.03.2009. (Talk) },
url = { http://edoc.mpg.de/441505 }
}
@Conference{Aydin2009a,
author = { Aydin, Ugur; Ismer, Lars; Hickel, Tilmann; Neugebauer, Jörg },
title = { Universal trends for the solubility of hydrogen in non-magnetic 3d transition metals derived from first principles },
year = { 2009 },
month = { 3 },
note = { DPG Spring meeting, Dresden, Germany. 22-27.03.2009. (Talk) },
url = { http://edoc.mpg.de/441506 }
}
@Conference{Todorova2009a,
author = { Todorova, Mira; Ismer, Lars; Neugebauer, Jörg },
title = { Role of anharmonic contributions for the elasticity of ice },
year = { 2009 },
month = { 3 },
note = { March meeting of the American Physical Society (APS), Pittsburg, USA, 20.03.2009. (Talk) },
url = { http://edoc.mpg.de/441520 }
}
@Conference{Todorova2009b,
author = { Todorova, Mira; Ismer, Lars; Neugebauer, Jörg },
title = { Role of anharmonic contributions for the elasticity of ice },
year = { 2009 },
month = { 3 },
note = { Fruehjahrstagung der Deutschen Physikalischen Gesellschaft, Dresden, Germany, 25.3.2009. (Talk) },
url = { http://edoc.mpg.de/441521 }
}
@Conference{Grabowski2009a,
author = { Grabowski, Blazej; Ismer, Lars; Hickel, Tilmann; Neugebauer, Jörg },
title = { Ab initio up to the melting point: Anharmonicity and vacancies in aluminum },
year = { 2009 },
month = { 3 },
note = { APS March Meeting, Pittsburgh, USA. 16-20.03.2009. (Talk) },
url = { http://edoc.mpg.de/441551 }
}
@Conference{Grabowski2009b,
author = { Grabowski, Blazej; Ismer, Lars; Hickel, Tilmann; Neugebauer, Jörg },
title = { Ab initio up to the melting point: Anharmonicity and vacancies in aluminum },
year = { 2009 },
month = { 3 },
note = { DPG Früjahrstagung, Dresden, Germany. 22-27.03.2009. (Talk) },
url = { http://edoc.mpg.de/441552 }
}
@Conference{Grabowski2009c,
author = { Grabowski, Blazej; Hickel, Tilmann; Neugebauer, Jörg },
title = { Ab initio up to the melting point: Anharmonicity and vacancies in aluminum },
year = { 2009 },
month = { 3 },
note = { International Workshop on Multiscale Materials Modelling (IWoM3). Harnack House, Berlin, Germany. 10-13.03.2009. (Poster) },
url = { http://edoc.mpg.de/441553 }
}
@Conference{Freysoldt2009a,
author = { Freysoldt, Christoph; Neugebauer, Jörg; Van de Walle, C. G. },
title = { Fully ab initio supercell corrections for charged defects },
year = { 2009 },
month = { 3 },
note = { APS march meeting. Pittsburgh, USA. 15-20.03.2009. (Talk) },
url = { http://edoc.mpg.de/441556 }
}
@Conference{Hickel2009a,
author = { Hickel, Tilmann; Uijttewaal, M.; Neugebauer, Jörg },
title = { First principles determination of phase transitions in magnetic shape memory alloys
},
year = { 2009 },
month = { 3 },
note = { APS March Meeting, Pittsburgh, USA. 16-20.03.2009. (Talk) },
url = { http://edoc.mpg.de/443425 }
}
@Conference{Lencer2009a,
author = { Lencer, D.; Salinga, M.; Grabowski, Blazej; Hickel, Tilmann; Neugebauer, Jörg; Wuttig, M. },
title = { A Treasure Map for Phase-Change Materials },
year = { 2009 },
month = { 3 },
note = { DPG Spring Meeting 2009. Dresden, Germany. 22-27.03.2009. (Poster) },
url = { http://edoc.mpg.de/443426 }
}
@Conference{Hickel2009a,
author = { Hickel, Tilmann; Uijttewaal, M.; Neugebauer, Jörg },
title = { First principles determination of phase transitions in magnetic shape memory alloys },
year = { 2009 },
month = { 3 },
note = { DPG Spring Meeting 2009. Dresden, Germany. 22-27.03.2009. (Talk) },
url = { http://edoc.mpg.de/443427 }
}
@Conference{Ismer2009a,
author = { Ismer, Lars; Hickel, Tilmann; Neugebauer, Jörg },
title = { Effect of interstitial carbon on the magnetic structure of fcc iron: Towards an ab-initio understanding of austenitic steels
},
year = { 2009 },
month = { 3 },
note = { DPG Spring Meeting 2009. Dresden, Germany. 22-27.03.2009. (Talk) },
url = { http://edoc.mpg.de/443428 }
}
@Conference{Marquardt2009a,
author = { Marquardt, Oliver; Hickel, Tilmann; Neugebauer, Jörg },
title = { Investigation of group III-nitride semiconductor nanostructures using an eight-band k.p formalism },
year = { 2009 },
month = { 3 },
note = { APS March meeting. Pittsburgh, USA. 16-20.03.2009. (Talk) },
url = { http://edoc.mpg.de/443493 }
}
@Conference{Marquardt2009b,
author = { Marquardt, Oliver; Hickel, Tilmann; Neugebauer, Jörg },
title = { Application of an eight-band k.p model to study III-nitride semiconductor },
year = { 2009 },
month = { 3 },
note = { DPG Spring Meeting 2009, Dresden, Germany. 22-27.03.2009. (Talk) },
url = { http://edoc.mpg.de/443494 }
}
@Conference{von2009a,
author = { von Pezold, Johann; Lymperakis, Liverios; Neugebauer, Jörg },
title = { A multiscale study of the Hydrogen-enhanced local plasticity mechanism (HELP) },
year = { 2009 },
month = { 3 },
note = { Fruehjahrstagung der Deutschen Physikalischen Gesellschaft 2009, Dresden, Germany. 22-27.03.2009. (Talk) },
url = { http://edoc.mpg.de/443551 }
}
@Conference{von2009b,
author = { von Pezold, Johann; Lymperakis, Liverios; Neugebauer, Jörg },
title = { A multiscale study of hydrogen embrittlement in metals: Revisitting the Hydrogen-enhanced local plasticity mechanism },
year = { 2009 },
month = { 3 },
note = { APS March Meeting, Pittsburgh, USA. 16-20.03.2009. (Talk) },
url = { http://edoc.mpg.de/443552 }
}
@Conference{Kumar2009a,
author = { Kumar, S.; Jain, P.; Kim, S.W.; Stein, F.; Palm, M. },
title = { An in situ electron microscopy study of microstructural evolution in a Co-NbCo2 binary alloy },
journal = { MRS Fall Meeting 2009 },
year = { 2009 },
pages = { 493-498 },
month = { 0 },
note = { MRS Fall Meeting 2009
Sequence Number: 1128 },
url = { http://edoc.mpg.de/446412 }
}
@Conference{Lymperakis2008a,
author = { Lymperakis, L.; Neugebauer, J. },
title = { Ab-initio based growth simulations of GaN based nanowires },
year = { 2008 },
month = { 12 },
note = { MRS fall meeting. Boston, USA. 1-5.12. },
url = { http://edoc.mpg.de/378586 }
}
@Conference{Petrov2008a,
author = { Petrov, M.; Friák, M.; Lymperakis, L.; Neugebauer, J.; Raabe, D. },
title = { Ground-state structure and elastic anisotropy of crystalline alpha-chitin: An ab-initio based conformational analysis },
year = { 2008 },
month = { 12 },
note = { Materials Research Society meeting (MRS). Boston, USA. 1-5.12.2008. },
url = { http://edoc.mpg.de/395755 }
}
@Conference{Friák2008a,
author = { Friák, M.; Deges, J.; Stein, F.; Palm, M.; Frommeyer, G.; Neugebauer, J. },
title = { Ab initio study on elastic properties of Fe3Al-based alloys },
year = { 2008 },
month = { 12 },
note = { Materials Research Society meeting (MRS). Boston, USA. 1-5.12.2008. (Talk) },
url = { http://edoc.mpg.de/395756 }
}
@Conference{Lymperakis2008a,
author = { Lymperakis, L.; Neugebauer, J. },
title = { Ab initio study of Thermodynamics and adatom kinetics on non-polar GaN surfaces: Consequences on the growth morphology and the formation of nanowires },
year = { 2008 },
month = { 10 },
note = { International Workshop on Nitride Semiconductors. Montreux, Switzerland. 6-10.10. (Invited) },
url = { http://edoc.mpg.de/378584 }
}
@Conference{Uijttewaal2008a,
author = { Uijttewaal, M.; Hickel, T.; Neugebauer, J. },
title = { Understanding the phase transformations of the Ni2MnGa shape memory system },
year = { 2008 },
month = { 10 },
note = { Nijmegen. (Invited) },
url = { http://edoc.mpg.de/379153 }
}
@Conference{Udyansky2008a,
author = { Udyansky, A.; Bugaev, V.; von Pezold, J.; Friák, M.; Neugebauer, J. },
title = { Modeling of the strain-induced interaction between carbon atoms in Fe-C solid solution using embedded atom method potential },
year = { 2008 },
month = { 10 },
note = { Contemporary Problems of Metal Physics. Kiev, Ukraine. 7-10.10. },
url = { http://edoc.mpg.de/380104 }
}
@Conference{Friák2008a,
author = { Friák, M.; Neugebauer, J. },
title = { Ab initio study on elastic properties of Fe3Al-based alloys },
year = { 2008 },
month = { 9 },
note = { Materials Science and Engineering (MSE'08). Nürnberg, Germany. 1-4.09 },
url = { http://edoc.mpg.de/377643 }
}
@Conference{Hickel2008a,
author = { Hickel, T.; Grabowski, B.; Körmann, F.; Uijttewaal, M.; Dick, A.; Neugebauer, J. },
title = { First principles determination of thermodynamic properties of metals },
year = { 2008 },
month = { 9 },
note = { Materials Science and Engineering (MSE08). Nürnberg, Germany. 1-4.09. },
url = { http://edoc.mpg.de/377971 }
}
@Conference{Dick2008a,
author = { Dick, A.; Hickel, T.; Neugebauer, J. },
title = { First Principles Calculation of Stacking Fault Energies of FeMn-Alloys },
year = { 2008 },
month = { 9 },
note = { Materials Science and Engineering (MSE08). Nürnberg, Germany. 1-4.09. },
url = { http://edoc.mpg.de/377976 }
}
@Conference{Dick2008b,
author = { Dick, A.; Hickel, T.; Neugebauer, J. },
title = { First Principles Predictions of Mechanical Properties of FeMn-Alloys },
year = { 2008 },
month = { 9 },
note = { Workshop des SFB761. Beilngries, Germany. 4-6.09 },
url = { http://edoc.mpg.de/377977 }
}
@Conference{Marquardt2008a,
author = { Marquardt, O.; Hickel, T.; Neugebauer, J. },
title = { Modeling of electronic and optical properties of GaN/AlN quantum dots by using the k.p-method },
year = { 2008 },
month = { 9 },
note = { Bremen DFG Forschergruppe: Workshop in Riezlern. Riezlern, Austria. 22-26.09. },
url = { http://edoc.mpg.de/378556 }
}
@Conference{Lymperakis2008a,
author = { Lymperakis, L.; Neugebauer, J. },
title = { Growth simulations of non-polar GaN surfaces: Thermodynamics, kinetics and dopant incorporations },
year = { 2008 },
month = { 9 },
note = { Bremen DFG Forschergruppe: Workshop in Riezlern. Reizlern, Austria. 22-27.09. },
url = { http://edoc.mpg.de/378583 }
}
@Conference{von2008a,
author = { von Pezold, Johann; Neugebauer, Jörg },
title = { Multiscale simulations of Hydrogen embrittlement },
year = { 2008 },
month = { 9 },
note = { Materials Science and Engineering (MSE08). Nürnberg, Germany. 1-4.09. },
url = { http://edoc.mpg.de/380071 }
}
@Conference{Uijttewaal2008a,
author = { Uijttewaal, M.; Hickel, T.; Neugebauer, J. },
title = { Phase transformations of Ni2MnGa shape memory alloy from first principles: The (pre-)martensitic transition by phonons and magnons, Soft mode phase transformation by phonon couplings },
year = { 2008 },
month = { 8 },
note = { Computational Materials Science Workshop. Ebernburg Castle, Germany, 25-28.08. },
url = { http://edoc.mpg.de/377639 }
}
@Conference{Friák2008a,
author = { Friák, M.; Sander, B.; Ma, D.; Raabe, D.; Neugebauer, J. },
title = { Theory-guided Design of Ti-binaries for Biomedical Applications },
year = { 2008 },
month = { 8 },
note = { 11th International Symposium on Physics of Materials (ISPMA-11). Prague, Czech Republic. 24-28.08 },
url = { http://edoc.mpg.de/id }
}
@Conference{Udyansky2008a,
author = { Udyansky, A.; von Pezold, J.; Friák, M.; Neugebauer, J. },
title = { Atomistic modeling of the strain-induced interaction between carbon atoms in Fe-C solid solution },
year = { 2008 },
month = { 8 },
note = { XVII International Materials Research Congress 2008. Cancun, Mexico. 17-21.08 },
url = { http://edoc.mpg.de/377710 }
}
@Conference{Udyansky2008b,
author = { Udyansky, A.; von Pezold, J.; Friák, M.; Neugebauer, J. },
title = { Atomistic modeling of the strain-induced interaction between carbon atoms in Fe-C solid solution },
year = { 2008 },
month = { 8 },
note = { Computational Materials Science Workshop. Ebernburg Castle, Germany. 25-28.08 },
url = { http://edoc.mpg.de/377713 }
}
@Conference{Körmann2008a,
author = { Körmann, F.; Dick, A.; Grabowski, B.; Hickel, T.; Neugebauer, J. },
title = { The free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions },
year = { 2008 },
month = { 8 },
note = { Computational Materials Science Workshop. Ebernburg Castle, Germany. 25-28.08 },
url = { http://edoc.mpg.de/377717 }
}
@Conference{Grabowski2008a,
author = { Grabowski, B.; Ismer, L.; Hickel, T.; Neugebauer, J. },
title = { Ab initio up to the melting point: An efficient thermodynamic integration scheme },
year = { 2008 },
month = { 8 },
note = { Computational Materials Science Workshop. Ebernburg Castle, Germany. 25-28.08. },
url = { http://edoc.mpg.de/377746 }
}
@Conference{Marquardt2008a,
author = { Marquardt, O.; Hickel, T.; Neugebauer, J. },
title = { Effect of strain and polarization on the electronic properties of 2-, 1- and 0-dimensional semiconductor nanostructures },
year = { 2008 },
month = { 8 },
note = { Computational Materials Science Workshop. Ebernburg Castle, Germany. 25-28.08 },
url = { http://edoc.mpg.de/377755 }
}
@Conference{Abu-Farsakh2008a,
author = { Abu-Farsakh, H.; Neugebauer, J. },
title = { Solubility and surface kinetics of N in diluted nitrides },
year = { 2008 },
month = { 8 },
note = { Computational Materials Science Workshop. Ebernburg Castle, Germany. 25-28.08 },
url = { http://edoc.mpg.de/377771 }
}
@Conference{Hickel2008a,
author = { Hickel, T.; Uijttewaal, M.; Grabowski, B.; Neugebauer, J. },
title = { First principles determination of phase transitions in magnetic shape memory alloys },
year = { 2008 },
month = { 8 },
note = { XXI Congress of the International Union of Crystallography. Osaka, Japan. 23-31.08. (Invited) },
url = { http://edoc.mpg.de/377970 }
}
@Conference{Ismer2008a,
author = { Ismer, L.; Ireta, J.; Neugebauer, J. },
title = { First principles study of vibrational and thermodynamic properties of the secondary structure of proteins },
year = { 2008 },
month = { 8 },
note = { Computational Materials Science Workshop. Ebernburg Castle, Germany. 25-28.08. },
url = { http://edoc.mpg.de/378138 }
}
@Conference{Aydin2008a,
author = { Aydin, U.; Ismer, L.; Hickel, T. },
title = { Ab initio study of trends in the thermodynamic and kinetic properties of H in 3d transition metals },
year = { 2008 },
month = { 8 },
note = { Computational Materials Science Workshop. Ebernburg Castle, Germany. 25-28.08. },
url = { http://edoc.mpg.de/378148 }
}
@Conference{Dick2008a,
author = { Dick, A.; Hickel, T.; Neugebauer, J. },
title = { First Principles Predictions of Mechanical Properties of FeMn-Alloys },
year = { 2008 },
month = { 8 },
note = { Computational Materials Science Workshop. Ebernburg Castle, Germany. 25-28.08. },
url = { http://edoc.mpg.de/378150 }
}
@Conference{Lange2008a,
author = { Lange, B.; Freysoldt, C.; Neugebauer, J. },
title = { Band dispersion effects in supercell calculations for defects },
year = { 2008 },
month = { 8 },
note = { Computational Materials Science Workshop. Ebernburg Castle, Germany. 25-28.08. },
url = { http://edoc.mpg.de/378227 }
}
@Conference{Pfanner2008a,
author = { Pfanner, G.; Freysoldt, C.; Neugebauer, J. },
title = { Numerical studies of the radial Schroedinger equation },
year = { 2008 },
month = { 8 },
note = { Computational Materials Science Workshop. Ebernburg Castle, Germany. 25-28.08. },
url = { http://edoc.mpg.de/378416 }
}
@Conference{Todorova2008a,
author = { Todorova, M.; Neugebauer, J. },
title = { Towards an ab initio description of corrosion },
year = { 2008 },
month = { 8 },
note = { Computational Materials Science Workshop. Ebernburg Castle, Germany. 25-28.08. },
url = { http://edoc.mpg.de/378515 }
}
@Conference{Lymperakis2008a,
author = { Lymperakis, L.; Neugebauer, J. },
title = { Grain Boundaries: Statics and Mobility },
year = { 2008 },
month = { 8 },
note = { Computational Materials Science Workshop. Ebernburg Castle, Germany. 25-28.08. },
url = { http://edoc.mpg.de/378589 }
}
@Conference{von2008a,
author = { von Pezold, Johann; Neugebauer, Jörg },
title = { A multiscale approach to hydrogen embrittlement },
year = { 2008 },
month = { 7 },
note = { Recent developments in interatomic potentials. Oxford, England. 7-8.07. (Poster) },
url = { http://edoc.mpg.de/380069 }
}
@Conference{Friák2008a,
author = { Friák, Martin; Sander, Benedikt; Ma, Duancheng; Art Counts, William; Raabe, Dierk; Neugebauer, Jörg },
title = { Ab-initio based multi-scale approaches to the elasticity of polycrystals },
year = { 2008 },
month = { 6 },
note = { Mid-term COST conference on Multiscale Modeling of Materials, COST action 19. Brno, Czech Republic. 25-28.06.2008. (Invited talk) },
url = { http://edoc.mpg.de/366473 }
}
@Conference{Friák2008b,
author = { Friák, M.; Sob, M.; Kim, O.; Ismer, L.; Neugebauer, J. },
title = { Ab initio study of the alpha-iron stability limits },
year = { 2008 },
month = { 6 },
note = { Ab initio Description of Iron and Steel: Magnetism and Phase diagrams (ADIS 2008). 15-20.06.2008. Ringberg castle, Tegernsee, Germany. (Talk) },
url = { http://edoc.mpg.de/366471 }
}
@Conference{Friák2008c,
author = { Friák, M.; Sob, M.; Kim, O.; Ismer, L.; Neugebauer, J. },
title = { First principles study of the alpha-iron stability limits },
year = { 2008 },
month = { 6 },
note = { Ab initio Description of Iron and Steel: Magnetism and Phase diagrams (ADIS 2008). 15-20.06.2008. Ringberg castle, Tegernsee, Germany. (Poster) },
url = { http://edoc.mpg.de/366472 }
}
@Conference{Uijttewaal2008a,
author = { Uijttewaal, M.; Hickel, T.; Neugebauer, J. },
title = { Phase transformations of Ni2MnGa shape memory alloy from first principles: The martensitic transition & magnetism, The pre-martensitic transition & soft modes, Off-stoichiometry & the stability of the phases },
year = { 2008 },
month = { 6 },
note = { Workshop on magnetic shape memory alloys. Bremen, Germany. 11.06. },
url = { http://edoc.mpg.de/377637 }
}
@Conference{Uijttewaal2008b,
author = { Uijttewaal, M.; Hickel, T.; Neugebauer, J. },
title = { Phase transformations of Ni2MnGa shape memory alloy from first principles },
year = { 2008 },
month = { 6 },
note = { International Workshop on Ab initio Description of Iron and Steel (ADIS2008). Ringberg Castle, Germany, 15-20.06. (Poster) },
url = { http://edoc.mpg.de/377638 }
}
@Conference{Udyansky2008a,
author = { Udyansky, A.; Friák, M.; Grabowski, B.; Hickel, T.; Neugebauer, J. },
title = { First Principles Study of Fe-C interstitial solid solutions },
year = { 2008 },
month = { 6 },
note = { International Workshop on Ab initio Description of Iron and Steel (ADIS2008). Ringberg Castle, Germany. 15-20.06. (Poster) },
url = { http://edoc.mpg.de/377645 }
}
@Conference{Körmann2008a,
author = { Körmann, F.; Dick, A.; Grabowski, B.; Hickel, T.; Neugebauer, J. },
title = { The free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions },
year = { 2008 },
month = { 6 },
note = { Name of Conference/Meeting: International Workshop on Ab initio Description of Iron and Steel (ADIS2008). Ringberg Castle, Germany. 15-20.06 },
url = { http://edoc.mpg.de/377716 }
}
@Conference{Grabowski2008a,
author = { Grabowski, B.; Ismer, L.; Hickel, T.; Neugebauer, J. },
title = { Ab initio up to the melting point: Influence of vacancies and explicit anharmonicity },
year = { 2008 },
month = { 6 },
note = { International Workshop on Ab initio Description of Iron and Steel (ADIS2008). Ringberg Castle, Germany. 15-20.06 },
url = { http://edoc.mpg.de/377747 }
}
@Conference{Marquardt2008a,
author = { Marquardt, O.; Hickel, T.; Neugebauer, J. },
title = { Neues Licht aus künstlichen Atomen - Halbleiterquantenpunkte },
year = { 2008 },
month = { 6 },
note = { Schulvortrag zur Jahrestagung der MPG. Dresden, Germany. 24-27.06 },
url = { http://edoc.mpg.de/377766 }
}
@Conference{Ismer2008a,
author = { Ismer, L.; Friák, M.; Hickel, T.; Neugebauer, J. },
title = { Effect of interstitial carbon on the magnetic structure of fcc iron: Towards an ab-initio simulation of austenitic steels },
year = { 2008 },
month = { 6 },
note = { International Workshop on Ab initio Description of Iron and Steel (ADIS2008). Ringberg Castle, Germany. 15-20.06 },
url = { http://edoc.mpg.de/377974 }
}
@Conference{Dick2008a,
author = { Dick, A.; Hickel, T.; Neugebauer, J. },
title = { First principles calculation of stacking fault energies of FeMn-alloys },
year = { 2008 },
month = { 6 },
note = { International Workshop on Ab initio Description of Iron and Steel (ADIS2008). Ringberg Castle, Germany. 15-20.06. (Poster) },
url = { http://edoc.mpg.de/377975 }
}
@Conference{Todorova2008a,
author = { Todorova, M.; Neugebauer, J. },
title = { Towards an ab initio description of corrosion },
year = { 2008 },
month = { 6 },
note = { International Workshop on Ab initio Description of Iron and Steel (ADIS2008). Ringberg Castle, Germany. 15-20.06. (Poster) },
url = { http://edoc.mpg.de/378517 }
}
@Conference{Lymperakis2008a,
author = { Lymperakis, L.; Neugebauer, J. },
title = { Thermodynamics and adatom kinetic on non-polar GaN surfaces: origin of a strong growth anisotropy },
year = { 2008 },
month = { 5 },
note = { E-MRS Spring meeting. Strasbourg, France. 26-30.05 },
url = { http://edoc.mpg.de/378587 }
}
@Conference{Uijttewaal2008a,
author = { Uijttewaal, M.; Hickel, T.; Neugebauer, J. },
title = { Ab initio investigation of temperature dependent effects in magnetic shape memory alloys },
year = { 2008 },
month = { 3 },
note = { Evaluation of the SPP 1239 program. Dresden, Germany. 12.03. (Poster) },
url = { http://edoc.mpg.de/377636 }
}
@Conference{Marquardt2008a,
author = { Marquardt, O.; Hickel, T.; Neugebauer, J. },
title = { Optical properties of semiconductor nanostructures including strain and piezoelectric effects },
year = { 2008 },
month = { 3 },
note = { PARSEM meeting and workshop. Cambridge, UK. 26-28.03 },
url = { http://edoc.mpg.de/377765 }
}
@Conference{Hickel2008a,
author = { Hickel, T.; Uijttewaal, M.; Neugebauer, J. },
title = { Ab initio Investigations of Temperature Dependent Effects in MSM Alloys },
year = { 2008 },
month = { 3 },
note = { Antragskolloquium SPP1239. Dresden, Germany. 12.03. },
url = { http://edoc.mpg.de/377968 }
}
@Conference{Abu-Farsakh2008a,
author = { Abu-Farsakh, Hazem; Neugebauer, Jörg },
title = { Enhancing N solubility in diluted nitrides by surface kinetics: An ab-initio study },
year = { 2008 },
month = { 2 },
note = { Spring meeting of the German Physical Society (DPG). Berlin, Germany. (Talk) },
url = { http://edoc.mpg.de/337595 }
}
@Conference{Uijttewaal2008a,
author = { Uijttewaal, Matthe; Hickel, Tilmann; Neugebauer, Jörg },
title = { Phase transformations of Ni2MnGa shape memory alloy from first principles },
year = { 2008 },
month = { 2 },
note = { Spring meeting of the German Physical Society (DPG). Berlin, Germany. (Talk) },
url = { http://edoc.mpg.de/337596 }
}
@Conference{Todorova2008a,
author = { Todorova, Mira; Neugebauer, Jörg },
title = { A new approach to obtain electrochemical E/pH diagrams derived from the viewpoint of semiconductor defects },
year = { 2008 },
month = { 2 },
note = { Spring meeting of the German Physical Society (DPG). Berlin, Germany. (Talk) },
url = { http://edoc.mpg.de/337599 }
}
@Conference{Marquardt2008a,
author = { Marquardt, Oliver; Hickel, Tilmann; Neugebauer, Jörg },
title = { Plane-wave implementation of the k.p-formalism including strain and piezoelectricity to study the optical properties of semiconductor nanostructures },
year = { 2008 },
month = { 2 },
note = { Spring meeting of the German Physical Society (DPG). Berlin, Germany. (Talk) },
url = { http://edoc.mpg.de/337601 }
}
@Conference{Grabowski2008a,
author = { Grabowski, Blazej; Ismer, Lars; Hickel, Tilmann; Neugebauer, Jörg },
title = { Ab initio up to the melting point: Influence of vacancies and explicit anharmonicity },
year = { 2008 },
month = { 2 },
note = { Spring meeting of the German Physical Society (DPG). Berlin, Germany. (Talk) },
url = { http://edoc.mpg.de/337603 }
}
@Conference{Petrov2008a,
author = { Petrov, Michal; Friák, Martin; Lymperakis, Liverios; Raabe, Dierk; Neugebauer, Jörg },
title = { An ab-initio study of the hydrogen-bond network in crystalline alpha-chitin },
year = { 2008 },
month = { 2 },
note = { Spring meeting of the German Physical Society (DPG). Berlin, Germany. (Talk) },
url = { http://edoc.mpg.de/337605 }
}
@Conference{Freysoldt2008a,
author = { Freysoldt, Christoph; Neugebauer, Jörg },
title = { Charged defects in a supercell formalism: from an empirical to a fully ab-initio treatment of finite-size effects },
year = { 2008 },
month = { 2 },
note = { Spring meeting of the German Physical Society (DPG). Berlin, Germany. (Talk) },
url = { http://edoc.mpg.de/337608 }
}
@Conference{von2008a,
author = { von Pezold, Johann; Neugebauer, Jörg },
title = { Hydrogen enhanced local plasticity - An atomistic study },
year = { 2008 },
month = { 2 },
note = { Spring meeting of the German Physical Society (DPG). Berlin, Germany. (Talk) },
url = { http://edoc.mpg.de/337609 }
}
@Conference{Körmann2008a,
author = { Körmann, Fritz; Dick, Alexey; Grabowski, Blazej; Hickel, Tilmann; Neugebauer, Jörg },
title = { Importance of magnetism for the thermal expansion of transition metals: an ab initio study },
year = { 2008 },
month = { 2 },
note = { Spring meeting of the German Physical Society (DPG). Berlin, Germany. (Poster) },
url = { http://edoc.mpg.de/337611 }
}
@Conference{Friák2008a,
author = { Friák, Martin; Neugebauer, Jörg },
title = { Error-propagation in multi-scale approaches to the elasticity of polycrystals },
year = { 2008 },
month = { 2 },
note = { Spring meeting of the German Physical Society (DPG). Berlin, Germany. (Poster) },
url = { http://edoc.mpg.de/337613 }
}
@Conference{Kim2008a,
author = { Kim, Olga; Friák, Martin; Neugebauer, Jörg },
title = { Ab initio analysis of the carbon solubility limits in various iron phases },
year = { 2008 },
month = { 2 },
note = { Spring meeting of the German Physical Society (DPG). Berlin, Germany. (Talk) },
url = { http://edoc.mpg.de/337614 }
}
@Conference{Udyansky2008a,
author = { Udyansky, Alexander; Friák, Martin; Neugebauer, Jörg },
title = { An ab-initio study of the phase transitions in the interstitial Fe-C solid solutions },
year = { 2008 },
month = { 2 },
note = { Spring meeting of the German Physical Society (DPG). Berlin, Germany. (Talk) },
url = { http://edoc.mpg.de/337615 }
}
@Conference{Lymperakis2008a,
author = { Lymperakis, Liverios; Neugebauer, Jörg },
title = { Thermodynamics and adatom kinetics of non-polar GaN surfaces },
year = { 2008 },
month = { 2 },
note = { Spring meeting of the German Physical Society (DPG). Berlin, Germany. (Talk) },
url = { http://edoc.mpg.de/337619 }
}
@Conference{Ismer2008a,
author = { Ismer, Lars; Hickel, Tilmann; Neugebauer, Jörg },
title = { First principles analysis of Hydrogen in Manganese-rich austentitic steels },
year = { 2008 },
month = { 2 },
note = { Spring meeting of the German Physical Society (DPG). Berlin, Germany. (Poster) },
url = { http://edoc.mpg.de/337627 }
}
@Conference{Hickel2008a,
author = { Hickel, T.; Uijttewaal, M.; Grabowski, B.; Neugebauer, J. },
title = { First principles determination of phase transitions: The (pre)martensitic transition in Ni2MnGa },
year = { 2008 },
month = { 2 },
note = { UCSB-MPG Workshop on Inorganic Materials for Energy Conversion, Storage and Conservation. UCLA Lake Arrowhead Conference Center, USA. 19-22.02. (Poster) },
url = { http://edoc.mpg.de/377967 }
}
@Conference{Ismer2008a,
author = { Ismer, L.; Hickel, T.; Neugebauer, J. },
title = { First principles study of Hydrogen in Mn-rich austenitic steels },
year = { 2008 },
month = { 2 },
note = { Spring meeting of the German Physical Society (DPG). Berlin, Germany. 25-29.02. (Poster) },
url = { http://edoc.mpg.de/378139 }
}
@Conference{von2008a,
author = { von Pezold, Johann; Neugebauer, Jörg },
title = { Molecular Dynamics simulation of dislocations in metals },
year = { 2008 },
month = { 1 },
note = { German-Korean miniworkshop. Max-Planck-Institut für Eisenforschung GmbH, Duesseldorf, Germany },
url = { http://edoc.mpg.de/332822 }
}
@Conference{Friák2008a,
author = { Friák, Martin; Sander, Benedikt; Ma, Duancheng; Raabe, Dierk; Neugebauer, Jörg },
title = { First-principle study of materials properties in metallic alloys },
year = { 2008 },
month = { 1 },
note = { German-Korean miniworkshop. Max-Planck-Institut für Eisenforschung GmbH, Duesseldorf, Germany },
url = { http://edoc.mpg.de/332839 }
}
@Conference{Hickel2008a,
author = { Hickel, Tilmann; Grabowski, Blazej; Körmann, Fritz; Dick, Alexey; Neugebauer, Jörg },
title = { Ab intio determination of free energies and phase diagrams },
year = { 2008 },
month = { 1 },
note = { German-Korean miniworkshop. Max-Planck-Institut für Eisenforschung GmbH, Duesseldorf, Germany },
url = { http://edoc.mpg.de/332842 }
}
@Conference{Grabowski2007a,
author = { Grabowski, B.; Hickel, T.; Neugebauer, J. },
title = { From ab initio to materials properties: Accuracy and error bars of DFT thermodynamics },
year = { 2007 },
month = { 12 },
note = { Phonon Workshop. Krakau, Poland
},
url = { http://edoc.mpg.de/327439 }
}
@Conference{Abu-Farsakh2007a,
author = { Abu-Farsakh, H.; Neugebauer, J. },
title = { Ab-initio study of the thermodynamics and kinetics of N at GaAs(001) surface },
year = { 2007 },
month = { 10 },
note = { PAW workshop 2007. Goslar, Germany. (Talk) },
url = { http://edoc.mpg.de/321635 }
}
@Conference{Grabowski2007a,
author = { Grabowski, B.; Hickel, T.; Neugebauer, J. },
title = { From ab initio to materials properties: Accuracy and error bars of DFT thermodynamics },
year = { 2007 },
month = { 10 },
note = { MMM Workshop, Barcelona, Spain
},
url = { http://edoc.mpg.de/327438 }
}
@Conference{Grabowski2007b,
author = { Grabowski, B.; Ismer, L.; Hickel, T.; Neugebauer, J. },
title = { Ab initio up to the melting point: Influence of vacancies and explicit anharmonicity },
year = { 2007 },
month = { 10 },
note = { PAW workshop 2007. Goslar, Germany },
url = { http://edoc.mpg.de/327437 }
}
@Conference{Freysoldt2007a,
author = { Freysoldt, C.; Neugebauer, J. },
title = { Charged Point Defects in Semiconductors },
year = { 2007 },
month = { 10 },
note = { PAW workshop 2007. Goslar, Germany },
url = { edoc.mpg.de/327436 }
}
@Conference{Friák2007a,
author = { Friák, M.; Neugebauer, J. },
title = { First principles study of the anomalous volume-composition effect in Fe-Al and Fe-Ga alloys },
year = { 2007 },
month = { 10 },
note = { 4th Discussion Meeting on the Development of Innovative Iron Aluminum Alloys. Interlaken, Switzerland },
url = { http://edoc.mpg.de/321648 }
}
@Conference{Friák2007b,
author = { Friák, M.; Ma, D.; Sander, B.; Raabe, D.; Neugebauer, J. },
title = { Ab initio study of the thermodynamics and elasticity in polycrystals },
year = { 2007 },
month = { 10 },
note = { PAW workshop 2007. Goslar, Germany },
url = { http://edoc.mpg.de/321638 }
}
@Conference{Ismer2007a,
author = { Ismer, L.; Hickel, T.; Neugebauer, J. },
title = { Hydrogen in Mn-rich steels },
year = { 2007 },
month = { 10 },
note = { PAW workshop 2007. Goslar, Germany. (Talk) },
url = { http://edoc.mpg.de/327435 }
}
@Conference{Kim2007a,
author = { Kim, O.; Friák, M.; Neugebauer, J. },
title = { Ab-initio study of formation energies in steel and their relations to the solubility limits of carbon in austenite and ferrite },
year = { 2007 },
month = { 10 },
note = { Multiscale Modeling of Condensed Matter. Sant Feliu de Guixols, Spain. (Poster) },
url = { http://edoc.mpg.de/321465 }
}
@Conference{Kim2007b,
author = { Kim, O.; Friák, M.; Neugebauer, J. },
title = { Ab-initio study of formation energies in steel and their relations to the solubility limits of carbon in austenite and ferrite },
year = { 2007 },
month = { 10 },
note = { PAW workshop 2007. Goslar, Germany. (Talk) },
url = { http://edoc.mpg.de/321463 }
}
@Conference{Lymperakis2007a,
author = { Lymperakis, L.; Neugebauer, J. },
title = { Solid-Solid interfaces },
year = { 2007 },
month = { 10 },
note = { International Max-Planck Workshop Multiscale Materials Modeling of Condensed Matter. Sant Feliu de Guixols, Spain. (Talk) },
url = { http://edoc.mpg.de/327425 }
}
@Conference{Marquardt2007a,
author = { Marquardt, O.; Hickel, T.; Neugebauer, J. },
title = { A plane-wave approach to real-space properties of semiconductor nanostructures: Electronic states, strain profiles and piezoelectric fields },
year = { 2007 },
month = { 10 },
note = { PAW workshop 2007. Goslar, Germany. (Talk) },
url = { http://edoc.mpg.de/327563 }
}
@Conference{Petrov2007a,
author = { Petrov, M.; Friák, M.; Lymperakis, L.; Neugebauer, J.; Raabe, D. },
title = { An ab-initio study of hardness anisotropy of crystalline alpha-chitin },
year = { 2007 },
month = { 10 },
note = { International Max-Planck Workshop on Multiscale Modeling of Condensed Matter. Sant Feliu de Guixols, Spain. (Poster) },
url = { http://edoc.mpg.de/321678 }
}
@Conference{von2007a,
author = { von Pezold, J.; Neugebauer, J. },
title = { Hydrogen enhanced local plasticity - An Atomistic Study },
year = { 2007 },
month = { 10 },
note = { PAW workshop 2007. Goslar, Germany. (Talk) },
url = { http://edoc.mpg.de/327427 }
}
@Conference{Todorova2007a,
author = { Todorova, M.; Neugebauer, J. },
title = { Thermodynamic aspects of corrosion: the E/pH diagram of Zinc },
year = { 2007 },
month = { 10 },
note = { PAW workshop 2007. Goslar, Germany. (Talk) },
url = { http://edoc.mpg.de/327431 }
}
@Conference{Uijttewaal2007a,
author = { Uijttewaal, M.; Hickel, T.; Neugebauer, J. },
title = { Phase transformation of Ni_2MnGa shape memory alloy from first principles: the pre-martensitic transition },
year = { 2007 },
month = { 10 },
note = { PAW workshop 2007. Goslar, Germany. (Talk) },
url = { http://edoc.mpg.de/321642 }
}
@Conference{Dick2007a,
author = { Dick, A.; Neugebauer, J. },
title = { Ab initio STM and STS simulations on magnetic and nonmagnetic metallic surfaces },
year = { 2007 },
month = { 10 },
note = { Computational Materials Science Workshop. Goslar, Germany. 15-17.10 },
url = { http://edoc.mpg.de/378151 }
}
@Conference{Abu-Farsakh2007a,
author = { Abu-Farsakh, H.; Neugebauer, J.; Albrecht, M. },
title = { Ab-initio study of compositional anti-correlation of In and N in InGaAsN alloys },
year = { 2007 },
month = { 9 },
note = { The 7th International Conference of Nitride Semiconductors (ICNS-7). Las Vegas, USA. (Poster) },
url = { http://edoc.mpg.de/319953 }
}
@Conference{Grabowski2007a,
author = { Grabowski, B.; Hickel, T.; Neugebauer, J. },
title = { From ab initio to materials properties: Accuracy and error bars of DFT thermodynamics },
year = { 2007 },
month = { 9 },
note = { Euromat 2007, European Congress on Advanced Materials and Processes. Nürnberg, Germany
},
url = { http://edoc.mpg.de/321575 }
}
@Conference{Friák2007a,
author = { Friák, M.; Ma, D.; Sander, B.; Raabe, D.; Neugebauer, J. },
title = { Bottom up design of novel titanium-based biomaterials through the combination of ab-initio simulations and experimental methods },
year = { 2007 },
month = { 9 },
note = { Euromat 2007. Nürnberg, Germany },
url = { http://edoc.mpg.de/321472 }
}
@Conference{Friák2007b,
author = { Friák, M.; Neugebauer, J. },
title = { Ab initio study of the anomalous volume-composition effect in Fe-Al and Fe-Ga alloys },
year = { 2007 },
month = { 9 },
note = { Euromat 2007. Nürnberg, Germany },
url = { http://edoc.mpg.de/321469 }
}
@Conference{Friák2007c,
author = { Friák, M.; Ma, D.; Sander, B.; Raabe, D.; Neugebauer, J. },
title = { Theory-guided design of Ti-based binaries for human implants },
year = { 2007 },
month = { 9 },
note = { Euromat 2007. Nürnberg, Germany },
url = { http://edoc.mpg.de/321470 }
}
@Conference{Hickel2007a,
author = { Hickel, T.; Grabowski, B.; Uijttewaal, M.; Neugebauer, J. },
title = { Ab initio prediction of structural and thermodynamic properties of magnetic shape memory alloys },
year = { 2007 },
month = { 9 },
note = { Euromat 2007, European Congress on Advanced Materials and Processes. Nürnberg, Germany. (Talk) },
url = { http://edoc.mpg.de/321574 }
}
@Conference{Kim2007a,
author = { Kim, O.; Friák, M.; Neugebauer, J. },
title = { First-Principles Study of the Carbon-Carbon Interaction in Iron },
year = { 2007 },
month = { 9 },
note = { Euromat 2007. Nürnberg, Germany. (Poster) },
url = { http://edoc.mpg.de/321202 }
}
@Conference{Lymperakis2007a,
author = { Lymperakis, L.; Neugebauer, J. },
title = { Ab-Initio Based Multiscale Calculations of Grain Boundaries in Aluminum },
year = { 2007 },
month = { 9 },
note = { Euromat 2007. Nürnberg, Germany. (Talk) },
url = { http://edoc.mpg.de/327424 }
}
@Conference{Petrov2007a,
author = { Petrov, M.; Friák, M.; Lymperakis, L.; Neugebauer, J. },
title = { An ab-initio study of hardness anisotropy of crystalline alpha-chitin },
year = { 2007 },
month = { 9 },
note = { Euromat 2007. Nürnberg, Germany. (Poster) },
url = { http://edoc.mpg.de/321475 }
}
@Conference{von2007a,
author = { von Pezold, J.; Neugebauer, J. },
title = { Hydrogen enhanced local plasticity: An atomistic study },
year = { 2007 },
month = { 9 },
note = { Small Scale Plasticity Workshop. Braunwald, Switzerland. (Poster) },
url = { http://edoc.mpg.de/321466 }
}
@Conference{Uijttewaal2007a,
author = { Uijttewaal, M.; Hickel, T.; Grabowski, B.; Neugebauer, J. },
title = { First ab initio determination of the phase transformation of Ni_{2}MnGa: The pre-martensitic transition },
year = { 2007 },
month = { 9 },
note = { e-MRS 2007 Fall Meeting. Warsaw, Poland. (Talk) },
url = { http://edoc.mpg.de/321573 }
}
@Conference{Uijttewaal2007b,
author = { Uijttewaal, M.; Hickel, T.; Neugebauer, J. },
title = { Ab initio investigation of temperature dependent effects in Ni_{2}MnGa: The pre-martensitic transition },
year = { 2007 },
month = { 9 },
note = { Convention of the SPP 1239. Castle Eichholz in Wesseling, Germany. (Talk) },
url = { http://edoc.mpg.de/321572 }
}
@Conference{Friák2007a,
author = { Friák, M.; Ma, D.; Sander, B.; Raabe, D.; Neugebauer, J. },
title = { Theory-guided design of Ti-binaries for human implants },
year = { 2007 },
month = { 8 },
note = { XVI. International Materials Research Congress. Cancun (Merrida), Mexico },
url = { http://edoc.mpg.de/321467 }
}
@Conference{Friák2007b,
author = { Friák, M.; Ma, D.; Sander, B.; Raabe, D.; Neugebauer, J. },
title = { Theory-guided design of Ti-binaries for human implants },
year = { 2007 },
month = { 6 },
note = { "Theory Meets Industry" workshop. Vienna, Austria },
url = { http://edoc.mpg.de/318844 }
}
@Conference{Friák2007c,
author = { Friák, M.; Ma, D.; Sander, B.; Raabe, D.; Neugebauer, J. },
title = { Phase stability and mechanical properties of alloys },
year = { 2007 },
month = { 6 },
note = { International Max-Planck Workshop on Multiscale Modeling of Condensed Matter. Sant Feliu de Guixols, Spain },
url = { http://edoc.mpg.de/321680 }
}
@Conference{Hickel2007a,
author = { Hickel, T.; Grabowski, B.; Uijttewaal, M.; Neugebauer, J. },
title = { A first principle determination of phase transitions in magnetic shape memory alloys },
year = { 2007 },
month = { 6 },
note = { Multiscale approach to alloys: Advances and challenges. Stockholm/Sigtuna, Sweden. (Poster) },
url = { http://edoc.mpg.de/321570 }
}
@Conference{Hickel2007b,
author = { Hickel, T.; Uijttewaal, M.; Grabowski, B.; Neugebauer, J. },
title = { Determination of symmetry reduced structures by a soft-phonon analysis in magnetic shape memory alloys },
year = { 2007 },
month = { 6 },
note = { Theory meets industry. The impact of density-functional calculation on materials science. Vienna, Austria. (Poster) },
url = { http://edoc.mpg.de/321569 }
}
@Conference{Petrov2007a,
author = { Petrov, M.; Lymperakis, L.; Neugebauer, J.; Stefaniuk, R.; Dluzewski, P. },
title = { Nonlinear Elastic Effects in Group III-Nitrides: From ab-initio to Finite Element Calculation },
year = { 2007 },
month = { 6 },
note = { 17th International Conference on Computer Methods in Mechanics CMM-2007. Spala, Poland. (Talk) },
url = { http://edoc.mpg.de/319356 }
}
@Conference{Hickel2007a,
author = { Hickel, T.; Grabowski, B.; Uijttewaal, M.; Neugebauer, J. },
title = { Determination of symmetry-reduced structures by a soft-phonon analysis in magnetic shape memory alloys },
year = { 2007 },
month = { 5 },
note = { Physics Seminar of Loughborough University. Loughborough, England. (Invited talk) },
url = { http://edoc.mpg.de/321568 }
}
@Conference{Friák2007a,
author = { Friák, M.; Ma, D.; Sander, B.; Raabe, D.; Neugebauer, J. },
title = { Ab initio prediction of elastic and thermodynamic properties of metals },
year = { 2007 },
month = { 4 },
note = { Seminar in Friedrich-Alexander-Universitaet. Erlangen-Nürnberg, Germany. (invited) },
url = { http://edoc.mpg.de/318842 }
}
@Conference{Abu-Farsakh2007a,
author = { Abu-Farsakh, H.; Neugebauer, J. },
title = { In-N anti-correlation in InGaAsN alloys: the delicate interplay between adatom thermodynamics and kinetics },
year = { 2007 },
month = { 3 },
note = { Deutsche Physikalische Gesellschaft Fruehjahrstagung. Regensburg, Germany },
url = { http://edoc.mpg.de/317242 }
}
@Conference{Grabowski2007a,
author = { Grabowski, B.; Hickel, T.; Neugebauer, J. },
title = { Ab initio calculation of free energies and thermodynamic properties of fcc metals },
year = { 2007 },
month = { 3 },
note = { Deutsche Physikalische Gesellschaft Fruehjahrstagung. Regensburg, Germany },
url = { http://edoc.mpg.de/318258 }
}
@Conference{Marquardt2007a,
author = { Marquardt, O.; Hickel, T.; Grabowski, B.; Boeck, S.; Neugebauer, J. },
title = { implementation and application of the k.p-formalism to electronic structure and Coulomb matrix elements },
year = { 2007 },
month = { 3 },
note = { Deutsche Physikalische Gesellschaft Fruehjahrstagung. Regensburg, Germany },
url = { http://edoc.mpg.de/318253 }
}
@Conference{Rinke2007a,
author = { Rinke, P.; Scheffler, M.; Qteish, A.; Neugebauer, J. },
title = { Band gap and band parameters of InN from quasiparticle energy calculations based on exact-exchange density-functional theory },
year = { 2007 },
month = { 3 },
note = { Deutsche Physikalische Gesellschaft Fruehjahrstagung. Regensburg, Germany. (Talk) }
}
@Conference{Friák2007a,
author = { Friák, M.; Neugebauer, J.; Sander, B.; Raabe, D. },
title = { Theory-guided design of Ti-based binaries for human implants },
year = { 2007 },
month = { 3 },
note = { Spring meeting of the German Physical Society (DPG). Regensburg, Germany },
url = { http://edoc.mpg.de/318837 }
}
@Conference{Hickel2007a,
author = { Hickel, T.; Grabowski, B.; Uijttewaal, M.; Neugebauer, J. },
title = { Ab initio determination of symmetry-reduced structures by a soft-phonon analysis in Ni_{2}MnGa },
year = { 2007 },
month = { 3 },
note = { Spring meeting of the German Physical Society (DPG). Regensburg, Germany. (Talk) },
url = { http://edoc.mpg.de/321565 }
}
@Conference{Ismer2007a,
author = { Ismer, L.; Ireta, J.; Neugebauer, J. },
title = { Why are pi-helices so seldomly observed in proteins },
year = { 2007 },
month = { 3 },
note = { Spring meeting of the German Physical Society (DPG). Regensburg, Germany. (Talk) },
url = { http://edoc.mpg.de/327434 }
}
@Conference{Kim2007a,
author = { Kim, O.; Friák, M.; Neugebauer, J. },
title = { Ab initio study of the carbon-carbon interaction in iron },
year = { 2007 },
month = { 3 },
note = { Spring meeting of the German Physical Society (DPG). Regensburg, Germany. (Talk) },
url = { http://edoc.mpg.de/318838 }
}
@Conference{Lymperakis2007a,
author = { Lymperakis, L.; Neugebauer, J. },
title = { Ab-initio based multiscale analysis of the 5D configurational space of Grain Boundaries in Aluminum },
year = { 2007 },
month = { 3 },
note = { Spring meeting of the German Physical Society (DPG). Regensburg, Germany. (Talk) },
url = { http://edoc.mpg.de/327423 }
}
@Conference{Petrov2007a,
author = { Petrov, M.; Friák, M.; Lymperakis, L.; Neugebauer, J.; Raabe, D. },
title = { Hardness anisotropy of crystalline alpha-chitin: An ab-initio based conformational analysis },
year = { 2007 },
month = { 3 },
note = { Spring meeting of the German Physical Society (DPG). Regensburg, Germany. (Poster) },
url = { http://edoc.mpg.de/318841 }
}
@Conference{Petrov2007b,
author = { Petrov, M.; Lymperakis, L.; Neugebauer, J. },
title = { Nonlinear Elastic Effects in Group III-Nitrides },
year = { 2007 },
month = { 3 },
note = { Spring meeting of the German Physical Society (DPG). Regensburg, Germany. (Talk) },
url = { http://edoc.mpg.de/319354 }
}
@Conference{Uijttewaal2007a,
author = { Uijttewaal, M.; Grabowski, B.; Hickel, T.; Neugebauer, J. },
title = { Towards an ab initio determination of the phase transformations of Ni_2MnGa },
year = { 2007 },
month = { 2 },
note = { Fokus-Treffen of the SPP 1239. Schloss Ringberg, Germany. (Poster) },
url = { http://edoc.mpg.de/317108 }
}
@Conference{Abu-Farsakh2007a,
author = { Abu-Farsakh, H.; Neugebauer, J.; Albrecht, M. },
title = { Ab-initio Studies on Alloy Formation in Diluted Nitrides },
year = { 2007 },
month = { 2 },
note = { Workshop on Nitride Based Nanostructures. Berlin, Germany },
url = { http://edoc.mpg.de/317243 }
}
@Conference{Marquardt2007a,
author = { Marquardt, O.; Wahn, M.; Lymperakis, L.; Hickel, T.; Neugebauer, J. },
title = { Implementation and application of a multi-scale approach to electronic properties of group III-nitride based semiconductor nanostructures },
year = { 2007 },
month = { 2 },
note = { Workshop on Nitride Based Nanostructures. Berlin, Germany. (Talk) },
url = { http://edoc.mpg.de/318252 }
}
@Conference{Hickel2007a,
author = { Hickel, T.; Grabowski, B.; Uijttewaal, M.; Neugebauer, J. },
title = { Ab initio prediction of structural and thermodynamic properties of magnetic shape memory alloys },
year = { 2007 },
month = { 2 },
note = { Focus meeting of the SPP 1239: Fundamentals of the Magnetic Shape Memory Effect: Materials properties & simulations. Schloss Ringberg, Germany. (Talk) },
url = { http://edoc.mpg.de/321543 }
}
@Conference{Petrov2007a,
author = { Petrov, M.; Lymperakis, L.; Neugebauer, J. },
title = { Nonlinear Elastic Effects in Group III-Nitrides },
year = { 2007 },
month = { 2 },
note = { Mid-term Review Meeting of PARSEM. Berlin, Germany. (Poster) },
url = { http://edoc.mpg.de/319355 }
}
@Conference{Grabowski2007a,
author = { Grabowski, B.; Hickel, T.; Neugebauer, J. },
title = { Accuracy and error bars of DFT calculated thermodynamic properties for elementary metals },
year = { 2007 },
month = { 1 },
note = { 13th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods. Trieste, Italy },
url = { http://edoc.mpg.de/321539 }
}
@Conference{Hickel2007a,
author = { Hickel, T.; Grabowski, B.; Uijttewaal, M.; Neugebauer, J. },
title = { Determination of symmetry-reduced structures by a soft-phonon analysis in magnetic shape memory alloys },
year = { 2007 },
month = { 1 },
note = { 13th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods. Trieste, Italy. (Poster) },
url = { http://edoc.mpg.de/321538 }
}
@Conference{Sander2007a,
author = { Sander, B.; Ma, D.; Friak, M.; Roters, F.; Zaafarani, N.; Zaefferer, S.; Neugebauer, J.; Raabe, D. },
title = { 1) Design of new Ti-based biomaterials by using ab-initio simulations, FEM, and experiments
2) Detailed analysis of an indent },
year = { 2007 },
month = { 0 },
note = { AICES – MIT conference, RWTH Aachen [Germany], 2007-10-08 },
url = { http://edoc.mpg.de/320301 }
}
@Conference{Pinto2007a,
author = { Pinto, H.; Petrov, M.; Friak, M.; Lymperakis, L.; Fabritius, H.; Neugebauer, J.; Raabe, D.; Pyzalla, A. },
title = { Residual Stresses ins the Exoskeleton of a Monarus americanus Lobster },
year = { 2007 },
month = { 0 },
note = { MECASENS IV. Vienna, 2007-09-24--2007-09-26 (talk at event) },
url = { http://edoc.mpg.de/324258 }
}
@Conference{Pinto2007b,
author = { Pinto, H.; Petrov, M.; Friak, M.; Lymperakis, L.; Fabritius, H.; Neugebauer, J.; Raabe, D.; Pyzalla, A. },
title = { Eigenspannungen am Hummerexoskelett },
year = { 2007 },
month = { 0 },
note = { Sitzung des FA 13 Eigenspannungen der AWT, IFW Dresden, 2007-11-07 (talk) },
url = { http://edoc.mpg.de/378316 }
}
@Conference{A.2004a,
author = { A. Dick },
title = { Scanning tunneling microscopy and spectroscopy simulations of magnetic and nonmagnetic surfaces },
year = { 2004 },
month = { 0 }
}
@Incollection{Stratmann2002c,
author = { Stratmann, M. and Vogel, D. and Rohwerder, M. and Steinbeck, G. andOgle, K. and Wolpers, M. and de Boeck, A. and Wormuth, R. and Rehnisch,O. and Reier, T. },
title = { Investigations of the delamination of polymer-coated zink and steelsurfaces with the scanning Kelvin probe in a climatic cycle test },
year = { 2002 },
pages = { 1-198 },
month = { 0 },
url = { http://edoc.mpg.de/17902 },
editor = { Steel Research , },
publisher = { Steel Research },
address = { Brussels, Belgium },
booktitle = { In: Technical Steel Research, EUR 20348 EN }
}
@Incollection{Rohwerder2001,
author = { Rohwerder, M. and de Boeck, A. and Ogle, K. and Rehnisch, O. andReier, T. and Stellnberger, K.-H. and Steinbeck, G. and Wormuth,R. and Stratmann, M. },
title = { Investigation of the delamination of polymer-coated zinc and steelsurfaces with the Scanning Kelvin probe in a climatic cycletest },
year = { 2001 },
pages = { 585-592 },
month = { 0 },
url = { http://edoc.mpg.de/15287 },
publisher = { Stahleisen Verlag },
address = { Düsseldorf },
booktitle = { GALVATECH 2001 }
}
@Proceedings{Friák2009a,
author = { Friák, Martin; Deges, Johannes; Stein, Frank; Palm, Martin; Frommeyer, Georg; Neugebauer, Jörg },
title = { Ab Initio Study of Elastic Properties in Fe3Al-Based Alloys },
year = { 2009 },
month = { 0 },
note = { Materials Research Society Symposium Proceedings. Symposium on Advanced Intermetallic-Based Alloys for Extreme Environment and Energy Applications held at the 2008 MRS Fall Meeting, 1-4.12.2008, Boston, USA. Book volume: 1128, Pages: 59-64 },
url = { http://edoc.mpg.de/441513 }
}
@Proceedings{Hickel2008a,
author = { Hickel, Tilmann; Uijttewaal, Matthe; Grabowski, Blazej; Neugebauer, Jörg },
title = { Determination of symmetry reduced structures using a soft phonon analysis for magnetic shape memory alloys },
journal = { Journal of Physics: Condensed Matter },
year = { 2008 },
volume = { 20 },
number = { 6 },
pages = { 064219 },
month = { 2 },
note = { Second Workshop on Theory meets Industry. Erwin-Schrödinger-Institute (ESI), Vienna, Austria },
url = { http://edoc.mpg.de/337650 }
}
@Proceedings{Friák2008a,
author = { Friák, Martin; Sander, Benedikt; Raabe, Dierk; Neugebauer, Jörg },
title = { Theory-guided design of Ti-based binaries for human implants },
journal = { Journal of Physics: Condensed Matter },
year = { 2008 },
volume = { 20 },
number = { 6 },
pages = { 064221 },
month = { 2 },
note = { Second Workshop on Theory meets Industry. Erwin-Schrödinger-Institute (ESI), Vienna, Austria },
url = { http://edoc.mpg.de/337720 }
}
@Proceedings{Nikolov2008a,
author = { Nikolov, S.; Sachs, C.; Fabritius, H.; Raabe, D.; Petrov, M.; Friak, M.; Neugebauer, J.; Lymperakis, L.; Ma, D.
},
title = { Hierarchical modeling of the mechanical properties of lobster cuticle from nano‐ up to macroscale: The influence of the mineral content and the microstructure },
year = { 2008 },
month = { 0 },
note = { 4th International Conference on Multiscale Materials Modeling, Tallahassee Florida [USA], 2008-10-27 to 2008-10-31 },
url = { http://edoc.mpg.de/378255 }
}
@Proceedings{Hickel2008a,
author = { Hickel, T.; Uijttewaal, M.; Grabowski, B.; Neugebauer, J. },
title = { Determination of symmetry reduced structures by a soft-phonon analysis in Ni_2MnGa },
journal = { Materials Research Society Symposium Proceddings },
year = { 2008 },
volume = { 1050E },
number = { BB03 },
month = { 0 },
note = { MRS Fall Meeting 2007. Boston, USA. 26-30.11.2007 },
url = { http://edoc.mpg.de/377764 }
}
@Proceedings{Petrov2007a,
author = { Petrov, M.; Lymperakis, L.; Neugebauer, J.; Stefaniuk, R.; Dluzewski, P. },
title = { Nonlinear Elastic Effects in Group III-Nitrides: From ab-initio to Finite Element Calculation },
year = { 2007 },
month = { 6 },
note = { 17th International Conference on Computer Methods in Mechanics CMM-2007. Spala, Poland. },
url = { http://edoc.mpg.de/319357 }
}
@Phdthesis{Abu-Farsakh2010a,
author = { Abu-Farsakh, Hazem },
title = { Understanding the interplay between thermodynamics and surface kinetics in the growth of dilute nitride alloys from first principles },
year = { 2010 },
month = { 7 },
note = { University of Paderborn, Paderborn, Germany. Date of approval 2010-07-06. },
url = { http://edoc.mpg.de/491009 }
}
@Miscellaneous{Udyansky2010a,
author = { Udyansky, Alexander; von Pezold, Johann; Dick, Alexey; Neugebauer, Jörg },
title = { Atomistic study of martensite stability in dilute Fe-based solid solutions },
year = { 2010 },
month = { 6 },
note = { PTM 2010 (Solid-Solid Phase Transformations in Inorganic Materials), Avignon, France. 6-11.06.2010. (Talk) },
url = { http://edoc.mpg.de/493096 }
}
@Miscellaneous{Freysoldt2010a,
author = { Freysoldt, Christoph; Neugebauer, Jörg; Van de Walle, C. G. },
title = { Charged defects in the supercell approach },
year = { 2010 },
month = { 6 },
note = { Seminar at Fritz-Haber-Institut der MPG. Berlin, Germany. 2010-06-03. (Invited talk) },
url = { http://edoc.mpg.de/491013 }
}
@Miscellaneous{Freysoldt2010b,
author = { Freysoldt, Christoph; Neugebauer, Jörg; Van de Walle, C. G. },
title = { Charged defects in the supercell approach },
year = { 2010 },
month = { 6 },
note = { Seminar at Duisburg University. Duisburg, Germany. 2010-06-16. (invited talk) },
url = { http://edoc.mpg.de/491012 }
}
@Miscellaneous{Marquardt2010a,
author = { Marquardt, Oliver; Gambaryan, K. M.; Aroutiounian, V. M.; Hickel, Tilmann; Neugebauer, Jörg },
title = { Growth process, characterization and optoelectronic properties of InAsSbP dot-pit cooperative nanostructures },
year = { 2010 },
month = { 6 },
note = { VCIAN 2010. Santorini, Greece. 2010-06-21 to 2010-06-25. (talk) },
url = { http://edoc.mpg.de/491010 }
}
@Miscellaneous{Körmann2010a,
author = { Körmann, Fritz; Dick, Alexey; Hickel, Tilmann; Neugebauer, Jörg },
title = { First principles concepts to determine the heat capacity of Fe-based alloys },
year = { 2010 },
month = { 5 },
note = { Calphad XXXIX, Jeju Island, South Korea. 23-28.05.2010. (talk) },
url = { http://edoc.mpg.de/478757 }
}
@Miscellaneous{Grabowski2010a,
author = { Grabowski, Blazej; Ismer, Lars; Hickel, Tilmann; Neugebauer, Jörg },
title = { Ab initio concepts for an efficient and accurate determination of thermodynamic properties up to the melting point },
year = { 2010 },
month = { 5 },
note = { Calphad XXXIX. Jeju Island, South Korea. 2010-05-23 to 2010-05-28. (talk) },
url = { http://edoc.mpg.de/491019 }
}
@Miscellaneous{Tillack2010a,
author = { Tillack, Natalie; Hickel, Tilmann; Raabe, Dierk; Neugebauer, Jörg },
title = { Ab initio studies of nano-precipitation and growth in ferritic steels },
year = { 2010 },
month = { 4 },
note = { DPG Frühjahrstagung 2010, Regensburg, Germany. 21-26.03.2010. (Talk) },
url = { http://edoc.mpg.de/478749 }
}
@Miscellaneous{Friák2010a,
author = { Friák, M.; Nikolov, S.; Petrov, M.; Elstnerová, P.; Sachs, C.; Fabritius, H.; Ma, D.; Lymperakis, L.; Raabe, D.; Neugebauer, J. },
title = { Ab initio based study of multi-scale elastic properties of hierarchical biocomposites },
year = { 2010 },
month = { 4 },
keywords = { Seminar talk at Masaryk University, Brno, Czech Republic. 15.04.2010. (Talk) },
url = { http://edoc.mpg.de/478756 }
}
@Miscellaneous{Abu-Farsakh2010a,
author = { Abu-Farsakh, Hazem; Neugebauer, Jörg },
title = { Exploring the unusual diffusion of N adatoms on GaAs(001) using first principles calculations },
year = { 2010 },
month = { 4 },
note = { DPG Frühjahrstagung 2010, Regensburg, Germany. 21-26.03.2010. (Talk) },
url = { http://edoc.mpg.de/478795 }
}
@Miscellaneous{Udyansky2010a,
author = { Udyansky, Alexander; von Pezold, Johann; Dick, Alexey; Neugebauer, Jörg },
title = { Impurity ordering in iron: An ab initio based multi-scale approach },
year = { 2010 },
month = { 4 },
note = { GraCoS Workshop (Carbon and Nitrogen in Steels: Measurement, Phase Transformations and Mechanical Properties). Rouen, France. 29-20.04.2010. (Invited talk) },
url = { http://edoc.mpg.de/493095 }
}
@Miscellaneous{Körmann2010a,
author = { Körmann, Fritz; Dick, Alexey; Grabowski, Blazej; Hickel, Tilmann; Neugebauer, Jörg },
title = { Ab initio determination of the magnetic free energy contribution of metallic systems },
year = { 2010 },
month = { 3 },
note = { APS March Meeting 2010. Portland, Oregon, USA. 15-19.03.2010. (Talk) },
url = { http://edoc.mpg.de/478744 }
}
@Miscellaneous{Körmann2010b,
author = { Körmann, Fritz; Dick, Alexey; Grabowski, Blazej; Hickel, Tilmann; Neugebauer, Jörg },
title = { Ab initio determination of the magnetic free energy contribution of metallic systems },
year = { 2010 },
month = { 3 },
note = { DPG Frühjahrstagung 2010. Regensburg, Germany. 21-26.03.2010. (Talk) },
url = { http://edoc.mpg.de/478745 }
}
@Miscellaneous{Lange2010a,
author = { Lange, Björn; Freysoldt, Christoph; Neugebauer, Jörg },
title = { Constructing fully numerical, quantitatively optimized atomic orbitals basis-sets },
year = { 2010 },
month = { 3 },
note = { DPG Frühjahrstagung 2010, Regensburg, Germany. 21-26.03.2010. (Talk) },
url = { http://edoc.mpg.de/478746 }
}
@Miscellaneous{Todorova2010a,
author = { Todorova, Mira; Valtiner, Markus; Grundmeier, Guido; Neugebauer, Jörg },
title = { Temperature stabilised surface reconstructions at polar ZnO(0001) },
year = { 2010 },
month = { 3 },
note = { DPG Frühjahrstagung 2010, Regensburg, Germany. 21-26.03.2010. (Talk) },
url = { http://edoc.mpg.de/478750 }
}
@Miscellaneous{Todorova2010b,
author = { Todorova, Mira; Valtiner, Markus; Grundmeier, Guido; Neugebauer, Jörg },
title = { Temperature stabilised surface reconstructions at polar ZnO(0001) },
year = { 2010 },
month = { 3 },
note = { APS March Meeting 2010, Portland, Oregon, USA. 15-19.03.2010. (Talk) },
url = { http://edoc.mpg.de/478751 }
}
@Miscellaneous{von2010a,
author = { von Pezold, Johann; Aydin, Ugur; Hickel, Tilmann; Neugebauer, Jörg },
title = { Strain-induced metal-hydrogen interactions across the 1st transition series: An ab initio study of hydrogen embrittlement },
year = { 2010 },
month = { 3 },
note = { APS March Meeting 2010, Portland, Oregon, USA. 15-19.03.2010. (Talk) },
url = { http://edoc.mpg.de/478752 }
}
@Miscellaneous{von2010b,
author = { von Pezold, Johann; Friák, Martin; Neugebauer, Jörg },
title = { Atomic-scale quantification of solution hardening mechanisms },
year = { 2010 },
month = { 3 },
note = { DPG Frühjahrstagung 2010, Regensburg, Germany. 21-26.03.2010. (Talk) },
url = { http://edoc.mpg.de/478753 }
}
@Miscellaneous{von2010c,
author = { von Pezold, Johann; Aydin, Ugur; Hickel, Tilmann; Neugebauer, Jörg },
title = { Strain-induced metal-hydrogen interactions across the 1st transition series: An ab initio study of hydrogen embrittlement },
year = { 2010 },
month = { 3 },
note = { DPG Frühjahrstagung 2010, Regensburg, Germany. 21-26.03.2010. (Talk) },
url = { http://edoc.mpg.de/478754 }
}
@Miscellaneous{Kim2010a,
author = { Kim, Olga; Friák, Martin; Neugebauer, Jörg },
title = { Ab initio analysis of the carbon solubility limits in various iron allotropes },
year = { 2010 },
month = { 3 },
note = { DPG Frühjahrstagung 2010, Regensburg, Germany. 21-26.03.2010. (Talk) },
url = { http://edoc.mpg.de/478755 }
}
@Miscellaneous{Udyansky2010a,
author = { Udyansky, Alexander; von Pezold, Johann; Dick, Alexey; Neugebauer, Jörg },
title = { Multi-scale study of martensite stability in Fe-based solid solutions },
year = { 2010 },
month = { 3 },
note = { DPG spring meeting. Regensburg, Germany. 2010-03-21 to 2010-03-26. (Talk) },
url = { http://edoc.mpg.de/493094 }
}
@Miscellaneous{Bugaev2010a,
author = { Bugaev, Volodymyr; Udyansky, Alexander; Wochner, Peter; Dosch, Helmut },
title = { Reciprocal-Space Approach for Atomic Interactions and Configuration Correlations in Highly Inhomogeneous Systems },
year = { 2010 },
month = { 3 },
note = { APS march meeting, Portland, OR, USA. 2010-03-15 to 2010-03-19. (talk) },
url = { http://edoc.mpg.de/493093 }
}
@Miscellaneous{Udyansky2010a,
author = { Udyansky, Alexander; von Pezold, Johann; Dick, Alexey; Neugebauer, Jörg },
title = { Multi-scale study of martensite stability in Fe-based solid solutions },
year = { 2010 },
month = { 3 },
note = { APS march meeting, Portland, OR, USA. 2010-03-15 to 2010-03-19. (talk) },
url = { http://edoc.mpg.de/493092 }
}
@Miscellaneous{Grabowski2010a,
author = { Grabowski, Blazej; Ismer, Lars; Hickel, Tilmann; Neugebauer, Jörg },
title = { Computing Ab Initio Free Energy Contributions of Point Defects },
year = { 2010 },
month = { 3 },
note = { DPG Frühjahrstagung 2010. Regensburg, Germany. 2010-03-21 to 2010-03-26. (Talk) },
url = { http://edoc.mpg.de/491018 }
}
@Miscellaneous{Grabowski2010b,
author = { Grabowski, Blazej; Ismer, Lars; Hickel, Tilmann; Neugebauer, Jörg },
title = { Computing Ab Initio Free Energy Contributions of Point Defects },
year = { 2010 },
month = { 3 },
note = { APS March Meeting 2010, Portland, Oregon, USA. 2010-03-14 to 2010-03-18. (talk) },
url = { http://edoc.mpg.de/491017 }
}
@Miscellaneous{Freysoldt2010a,
author = { Freysoldt, Christoph; Lange, Björn; Neugebauer, Jörg },
title = { Defect distributions at III-nitride interfaces from ab-initio-based thermodynamic data },
year = { 2010 },
month = { 3 },
note = { DPG spring meeting. Regensburg, Germany. 2010-03-22 to 2010-03-26. (Talk) },
url = { http://edoc.mpg.de/491014 }
}
@Miscellaneous{Freysoldt2010b,
author = { Freysoldt, Christoph; Neugebauer, Jörg },
title = { Fully ab initio finite size corrections for charged defects in the supercell approach },
year = { 2010 },
month = { 3 },
note = { APS march meeting, Portland, OR, USA. 2010-03-15 to 2010-03-19. (Invited talk) },
url = { http://edoc.mpg.de/491011 }
}
@Miscellaneous{Friák2010a,
author = { Friák, Martin; Art Counts, William; Raabe, Dierk; Neugebauer, Jörg },
title = { Fundamental Materials-Design Limits in Ultra Light-Weight Mg-Li Alloys Determined from Quantum-Mechanical Calculations },
year = { 2010 },
month = { 2 },
note = { 139th Annual Meeting of the Minerals, Metals and Materials Society (TMS), 14-18-02.2010. Seattle, WA, USA. (Talk) },
url = { http://edoc.mpg.de/453056 }
}
@Miscellaneous{Friák2010b,
author = { Friák, Martin; Petrov, Michal; Nikolov, Svetoslav; Sachs, Christoph; Fabritius, Helge; Elstnerova, Pavlina; Ma, Duancheng; Lymperakis, Liverios; Raabe, Dierk; Hild, Sabine; Zigler, Andreas; Jörg, Neugebauer },
title = { Arthropod Cuticle: A Biological Multifunctional Composite Used As Template for Multidisciplinary Nano-To-Macro-Scale Hierarchical Modeling },
year = { 2010 },
month = { 2 },
note = { 139th Annual Meeting of the Minerals, Metals and Materials Society (TMS), 14-18-02.2010. Seattle, WA, USA. (Talk) },
url = { http://edoc.mpg.de/453052 }
}
@Miscellaneous{Schlieter2010a,
author = { Schlieter, Antje; Kuehn, Uta; Friák, Martin; Hubert, Juergen; Emmerich, Heike; Neugebauer, Jörg; Eckert, Juergen },
title = { Experimental Investigations of the Ti-Fe-Eutectic System Needed for the Further Understanding of the Microstructural Evolution in an Eutectic Alloy at Different Cooling Rates },
year = { 2010 },
month = { 2 },
note = { 139th Annual Meeting of the Minerals, Metals and Materials Society (TMS), 14-18-02.2010. Seattle, WA, USA. (Talk) },
url = { http://edoc.mpg.de/453050 }
}
@Miscellaneous{Körmann2010a,
author = { Körmann, Fritz; Dick, Alexey; Grabowski, Blazej; Hickel, Tilmann; Neugebauer, Jörg },
title = { Towards a First-Principles Understanding of the Iron Phase Diagram },
year = { 2010 },
month = { 2 },
note = { 139th Annual Meeting of the Minerals, Metals and Materials Society (TMS), 14-18-02.2010. Seattle, WA, USA. (Talk) },
url = { http://edoc.mpg.de/453046 }
}
@Miscellaneous{Friák2010a,
author = { Friák, Martin; Hubert, Juergen; Emmerich, Heike; Schlieter, Antje; Kuehn, Uta; Eckert, Juergen; Neugebauer, Jörg },
title = { Ab Initio Determination of Phase-Field Parameters Needed for Scale-Bridging Studies of Nucleation and Microstructure Formation in the Ti-Fe Eutectic System },
year = { 2010 },
month = { 2 },
note = { 139th Annual Meeting of the Minerals, Metals and Materials Society (TMS), 14-18-02.2010. Seattle, WA, USA. (Talk) },
url = { http://edoc.mpg.de/452791 }
}
@Miscellaneous{J.2010a,
author = { J. von Pezold, L. Lymperakis and J. Neugebauer },
title = { Embrittlement in metals: An atomistic study of the Hydrogen enhanced local plasticity (HELP) mechanism },
year = { 2010 },
month = { 2 },
note = { 139th Annual Meeting of the Minerals, Metals and Materials Society (TMS), Seattle, WA, USA. 14-18.02.2010. (Talk)) },
url = { http://edoc.mpg.de/468247 }
}
@Miscellaneous{Udyansky2010a,
author = { Udyansky, Alexander; von Pezold, Johann; Neugebauer, Jörg },
title = { Multi-scale modeling of martensite formation in Fe-based solid solutions },
year = { 2010 },
month = { 2 },
note = { 139th Annual Meeting of the Minerals, Metals and Materials Society (TMS), Seattle, WA, USA. 2010-02-14 to 2010-02-18. (Talk) },
url = { http://edoc.mpg.de/493091 }
}
@Miscellaneous{Grabowski2010a,
author = { Grabowski, Blazej; Ismer, Lars; Hickel, Tilmann; Neugebauer, Jörg },
title = { Computing Ab Initio Free Energy Contributions of Point Defects },
year = { 2010 },
month = { 2 },
note = { 139th Annual Meeting of the Minerals, Metals and Materials Society (TMS). Seattle, WA, USA. 2010-02-14 to 2010-02-18. (Talk) },
url = { http://edoc.mpg.de/491016 }
}
@Miscellaneous{Tillack2010a,
author = { Tillack, Natalie; Hickel, Tilmann; Raabe, Dierk; Neugebauer, Jörg },
title = { Kinetic Monte Carlo simulations and ab initio studies of nano-precipitation in ferritic steels },
year = { 2010 },
month = { 1 },
note = { Computational Materials Science on Complex Energy Landscapes Workshop. Imst, Austria. 25-29-01.2010. (Talk) },
url = { http://edoc.mpg.de/446193 }
}
@Miscellaneous{Pfanner2010a,
author = { Pfanner, Gernot; Freysoldt, Christoph; Neugebauer, Jörg },
title = { Ab initio investigations of the silicon dangling bond },
year = { 2010 },
month = { 1 },
note = { Computational Materials Science on Complex Energy Landscapes Workshop. Imst, Austria. 25-29-01.2010. (Talk) },
url = { http://edoc.mpg.de/446192 }
}
@Miscellaneous{Lange2010a,
author = { Lange, Björn; Freysoldt, Christoph; Neugebauer, Jörg },
title = { Fully numerical orbitals as an analyzable Tight Binding Basis Set },
year = { 2010 },
month = { 1 },
note = { Computational Materials Science on Complex Energy Landscapes Workshop. Imst, Austria. 25-29-01.2010. (Talk) },
url = { http://edoc.mpg.de/446189 }
}
@Miscellaneous{Marquardt2010a,
author = { Marquardt, Oliver; Hickel, Tilmann; Neugebauer, Jörg },
title = { Polarization-induced charge carrier separation in realistic polar and nonpolar GaN quantum dots },
year = { 2010 },
month = { 1 },
note = { Computational Materials Science on Complex Energy Landscapes Workshop. Imst, Austria. 25-29-01.2010. (Talk) },
url = { http://edoc.mpg.de/446174 }
}
@Miscellaneous{Mitra2010a,
author = { Mitra, Chandrima; Freysoldt, Christoph; Neugebauer, Jörg },
title = { Band alignment in the framework of GW theory },
year = { 2010 },
month = { 1 },
note = { Computational Materials Science on Complex Energy Landscapes Workshop. Imst, Austria. 25-29-01.2010. (Talk) },
url = { http://edoc.mpg.de/446173 }
}
@Miscellaneous{Abbasi2010a,
author = { Abbasi, Afshin; Dick, Alexey; Hickel, Tilmann; Neugebauer, Jörg },
title = { First principles calculations of the stacking fault energies for Mn and Fe },
year = { 2010 },
month = { 1 },
note = { Computational Materials Science on Complex Energy Landscapes Workshop. Imst, Austria. 25-29-01.2010. (Talk) },
url = { http://edoc.mpg.de/446170 }
}
@Miscellaneous{Todorova2010a,
author = { Todorova, Mira; Neugebauer, Jörg },
title = { Stabilization of polar ZnO surfaces },
year = { 2010 },
month = { 1 },
note = { Computational Materials Science on Complex Energy Landscapes Workshop. Imst, Austria. 25-29-01.2010. (Talk) },
url = { http://edoc.mpg.de/446169 }
}
@Miscellaneous{von2010a,
author = { von Pezold, Johann; Aydin, Ugur; Neugebauer, Jörg },
title = { Strain-induced metal-hydrogen interactions across the first transition series - An ab initio study of hydrogen embrittlement },
year = { 2010 },
month = { 1 },
note = { Computational Materials Science on Complex Energy Landscapes Workshop. Imst, Austria. 25-29-01.2010. (Talk) },
url = { http://edoc.mpg.de/446167 }
}
@Miscellaneous{Abu-Farsakh2010a,
author = { Abu-Farsakh, Hazem; Neugebauer, Jörg },
title = { Exploring the unusual diffusion of N adatoms at GaAs(001) surface },
year = { 2010 },
month = { 1 },
note = { Computational Materials Science on Complex Energy Landscapes Workshop. Imst, Austria. 25-29-01.2010. (Talk) },
url = { http://edoc.mpg.de/446166 }
}
@Miscellaneous{Lymperakis2010a,
author = { Lymperakis, Liverios; Neugebauer, Jörg },
title = { Ab-initio based growth simulations of III-Nitride nanowires },
year = { 2010 },
month = { 1 },
note = { Computational Materials Science on Complex Energy Landscapes Workshop. Imst, Austria. 25-29-01.2010. (Talk) },
url = { http://edoc.mpg.de/446165 }
}
@Miscellaneous{Grabowski2010a,
author = { Grabowski, Blazej; Ismer, Lars; Hickel, Tilmann; Neugebauer, Jörg },
title = { Ab initio up to the melting point: Efficient sampling strategies of anharmonic free energies },
year = { 2010 },
month = { 1 },
note = { Computational Materials Science on Complex Energy Landscapes Workshop. Imst, Austria. 25-29-01.2010. (Talk) },
url = { http://edoc.mpg.de/446158 }
}
@Miscellaneous{Körmann2010a,
author = { Körmann, Fritz; Dick, Alexey; Grabowski, Blazej; Hickel, Tilmann; Neugebauer, Jörg },
title = { Ab initio determination of the magnetic free energy contribution of metallic systems },
year = { 2010 },
month = { 1 },
note = { Computational Materials Science on Complex Energy Landscapes Workshop. Imst, Austria. 25-29-01.2010. (Talk) },
url = { http://edoc.mpg.de/446157 }
}
@Miscellaneous{Aydin2010a,
author = { Aydin, Ugur; Ismer, Lars; Hickel, Tilmann; Neugebauer, Jörg },
title = { Chemical trends for the solution enthalpy of hydrogen in 3d transition metals },
year = { 2010 },
month = { 1 },
note = { Computational Materials Science on Complex Energy Landscapes Workshop. Imst, Austria. 25-29-01.2010. (Talk) },
url = { http://edoc.mpg.de/446156 }
}
@Miscellaneous{Udyansky2010a,
author = { Udyansky, Alexander; von Pezold, Johann; Friák, Martin; Neugebauer, Jörg },
title = { Computational study of interstitial ordering in bcc iron },
year = { 2010 },
month = { 1 },
note = { Computational Materials Science on Complex Energy Landscapes Workshop. Imst, Austria. 25-29-01.2010. (Talk) },
url = { http://edoc.mpg.de/452096 }
}
@Miscellaneous{Nazarov2009a,
author = { Nazarov, R.; Hickel, T.; Neugebauer, J. },
title = { Wasserstoff in X-IP Stahl (ab initio): Einfluss von Defekten auf die Energetik und Dynamik von Wasserstoff in Manganstählen },
year = { 2009 },
month = { 12 },
note = { X-IP Workshop, Dortmund, Germany. 8.12.2009. Communicated by: Tilmann Hickel. (Talk) },
url = { http://edoc.mpg.de/441499 }
}
@Miscellaneous{Hickel2009a,
author = { Hickel, Tilmann; Neugebauer, Jörg },
title = { Simulation tools for ab initio steel design },
year = { 2009 },
month = { 12 },
note = { CM Special Workshop on "Ab initio Description of Iron, Steel and Related Materials". MPIE, Düsseldorf, Germany. 16.12.2009. (Talk) },
url = { http://edoc.mpg.de/443481 }
}
@Miscellaneous{Friak2009a,
author = { Friak, M.; Raabe, D.; Neugebauer, J. },
title = { First-principles based multi-scale approaches to the elasticity of metallic polycrystals and hierarchical bio-composites },
year = { 2009 },
month = { 11 },
note = { AICES meets MPIE workshop. 4-6.11.2009. Monschau, Germany. (Talk) },
url = { http://edoc.mpg.de/439023 }
}
@Miscellaneous{Körmann2009a,
author = { Körmann, F.; Dick, A.; Grabowski, B.; Hickel, T.; Neugebauer, J. },
title = { Magnetic contributions to the Thermodynamics of iron and Cementite },
year = { 2009 },
month = { 11 },
note = { 448. WE-Heraeus-Seminar "Excitement in magnetism". 22-25.11.2009. Ringberg Castle, Tegernsee, Germany. (Poster) },
url = { http://edoc.mpg.de/441491 }
}
@Miscellaneous{Dick2009a,
author = { Dick, Alexey; Neugebauer, Jörg },
title = { Surface magnetism at Mn3N2 (010) surfaces at the atomic scale: first-principles description of the spin-polarized scanning tunneling microscopy experiments },
year = { 2009 },
month = { 11 },
note = { 448. WE-Heraeus-Seminar "Excitement in magnetism", Ringberg Castle, Tegernsee, Germany. 22-25.11.2009. (Poster) },
url = { http://edoc.mpg.de/443402 }
}
@Miscellaneous{Körmann2009a,
author = { Körmann, F.; Dick, A.; Grabowski, B.; Hickel, T.; Neugebauer, J. },
title = { Magnetic contributions to the free energy of iron },
year = { 2009 },
month = { 10 },
note = { ICAMS Scientific and Industrial Advisory Board Meeting. 15.10.2009. Bochum, Germany. (Poster) },
url = { http://edoc.mpg.de/438997 }
}
@Miscellaneous{Hickel2009a,
author = { Hickel, Tilmann; Al-Zubi, Ali; Neugebauer, Jörg },
title = { Ab initio investigation of temperature dependent effects in magnetic shape memory Heusler alloys },
year = { 2009 },
month = { 10 },
note = { SPP1239 Fokustreffen A "Fundamentals", Bonn, Germany. 29-30.10.2009. (Talk) },
url = { http://edoc.mpg.de/443478 }
}
@Miscellaneous{Hickel2009b,
author = { Hickel, Tilmann; Grabowski, Blazej; Neugebauer, Jörg },
title = { Quantum mechanically based modeling of temperature driven materials phenomena },
year = { 2009 },
month = { 10 },
note = { Colloquium "Material Science on Supercomputers", MPIE, Düsseldorf, Germany. 8.10.2009. (Talk)
},
url = { http://edoc.mpg.de/443480 }
}
@Miscellaneous{Friak2009a,
author = { Friak, M.; Nikolov, S.; Petrov, M.; Sachs, C.; Ma, D.; Fabritius, H.; Lymperakis, L.; Raabe, D.; Neugebauer, J. },
title = { Ab-initio based multi-scale approaches to the elasticity of metallic polycrystals and hierarchical biocomposites },
year = { 2009 },
month = { 9 },
note = { XI National Congress on Theoretical and Applied Mechanics. 2-5.09.2009. Borovets, Bulgaria. (Keynote lecture) },
url = { http://edoc.mpg.de/439014 }
}
@Miscellaneous{Friak2009b,
author = { Friak, M.; Deges, J.; Krein, R.; Stein, F.; Palm, M.; Frommeyer, G.; Neugebauer, J. },
title = { Combining Experimental and Computational Methods in the Development of Fe3Al-based Materials },
year = { 2009 },
month = { 9 },
note = { 5th Discussion Meeting on the Development of Innovative Iron Aluminium Alloys (FEAL 2009). 21-24.09.2009. Prague, Czech Republic. (Invited talk) },
url = { http://edoc.mpg.de/439020 }
}
@Miscellaneous{Nazarov2009a,
author = { Nazarov, R.; Hickel, T.; Neugebauer, J. },
title = { Wasserstoff in X-IP Stahl (ab initio): Einfluss von Defekten auf die Energetik und Dynamik von Wasserstoff in Manganstählen },
year = { 2009 },
month = { 9 },
note = { X-IP Workshop, Duisburg, Germany. 1.09.2009. Communicated by: Tilmann Hickel. (Talk) },
url = { http://edoc.mpg.de/441498 }
}
@Miscellaneous{Udyansky2009a,
author = { Udyansky, Alexander; von Pezold, Johann; Friák, Martin; Neugebauer, Jörg },
title = { Influence of long-range C-C elastic interactions on the structural stability of dilute Fe-C solid solutions },
year = { 2009 },
month = { 9 },
note = { Invited Talk at ICAMS, Bochum, Germany. 30.09.2009. (Invited talk) },
url = { http://edoc.mpg.de/441510 }
}
@Miscellaneous{Marquardt2009a,
author = { Marquardt, Oliver; Hickel, Tilmann; Neugebauer, Jörg },
title = { Optical properties of polar and nonpolar III-nitride quantum dots },
year = { 2009 },
month = { 9 },
note = { workshop "Physics of nitride-based nanostructured light-emitting device, Bremen, Germany. 30.09-2.10.2009. (Talk) },
url = { http://edoc.mpg.de/443496 }
}
@Miscellaneous{Counts2009a,
author = { Counts, W. A.; Friák, M.; Raabe, D.; Neugebauer, J. },
title = { Fundamental materials-design limits in ultra light-weight Mg-Li alloys determined from ab initio calculations },
year = { 2009 },
month = { 7 },
note = { Seminar in the Department of Low Dimensional Structures and Metastable Phases at the Max Planck Institute for Metals Research. Stuttgart, Germany. 24.07.2009. (Invited talk) },
url = { http://edoc.mpg.de/434561 }
}
@Miscellaneous{Friák2009a,
author = { Friák, M.; Sob, M.; Kim, O.; Ismer, L.; Neugebauer, J. },
title = { Ab initio calculation of phase boundaries in iron along the bcc-fcc transformation path and magnetism of iron overlayers },
year = { 2009 },
month = { 7 },
note = { Seminar at the Department of Materials Physics at Montan Universität Leoben. Leoben, Austria. 9.07.2009. (invited talk) },
url = { http://edoc.mpg.de/434186 }
}
@Miscellaneous{Friák2009b,
author = { Friák, Martin; Sander, Benedikt; Ma, Duancheng; Art Counts, William; Raabe, Dierk; Neugebauer, Jörg },
title = { Ab-initio based multi-scale approaches to the elasticity of polycrystals },
year = { 2009 },
month = { 7 },
note = { Seminar at the Department of Physical Metallurgy and Materials Testing at Montan Universität Leoben. Leoben, Austria. 8.07.2009. (Invited talk) },
url = { http://edoc.mpg.de/434181 }
}
@Miscellaneous{Counts2009a,
author = { Counts, W. A.; Friák, M.; Raabe, D.; Neugebauer, J. },
title = { Ab initio determined materials-design limits in ultra light-weight Mg-Li alloys },
year = { 2009 },
month = { 7 },
note = { Seminar in the Department of Strukture at the Institute of Physics of Materials of the Academy of Sciences of the Czech Republic and Institute of Chemistry of the Faculty of Sciences of Masaryk University in Brno, Czech Republic. (Invited) },
url = { http://edoc.mpg.de/434559 }
}
@Miscellaneous{B.2009a,
author = { B. Grabowski },
title = { Ab initio investigation of temperature-driven martensitic transformations: Case study for alkali earth metals },
year = { 2009 },
month = { 6 },
note = { DFG-Nachwuchsakademie Begutachtung, Bonn, Germany. 25.06.2009. (Talk) },
url = { http://edoc.mpg.de/441549 }
}
@Miscellaneous{Lymperakis2009a,
author = { Lymperakis, L.; von Pezold, Johann; Neugebauer, Jörg },
title = { Atomistic calculations of interfaces: Bridging the relevant scales },
year = { 2009 },
month = { 6 },
note = { Institute’s Colloquium, Institut für Gesteinshüttenkunde. Aachen, Germany. 18.06.2009. (Talk) },
url = { http://edoc.mpg.de/443412 }
}
@Miscellaneous{Hickel2009a,
author = { Hickel, Tilmann; Uijttewaal, M.; Grabowski, Blazej; Neugebauer, Jörg },
title = { First principles determination of phase transitions in magnetic shape memory alloys },
year = { 2009 },
month = { 6 },
note = { 2nd Sino-German Symposium on Computational Thermodynamics and Kinetics and their Application to Solidification. Aachen/Kornelimünster, Germany. 8-12.06.2009. (Invited talk) },
url = { http://edoc.mpg.de/443415 }
}
@Miscellaneous{Udyansky2009a,
author = { Udyansky, Alexander; von Pezold, Johann; Friák, Martin; Neugebauer, Jörg },
title = { Multi-scale modeling of the phase stability of interstitial Fe-C solid solutions },
year = { 2009 },
month = { 4 },
note = { Invited talk at Max-Planck Institute for Metal Research, Stuttgart, Germany. 9.04.2009. (Invited) },
url = { http://edoc.mpg.de/441508 }
}
@Miscellaneous{Lymperakis2009a,
author = { Lymperakis, Liverios; Neugebauer, Jörg },
title = { Large anisotropic adatom kinetics on nonpolar GaN surfaces: Consequences on nanowire growth },
year = { 2009 },
month = { 3 },
note = { PDI Topical Workshop on MBE-grown Nitride Nanowires, Berlin, Germany. 5-6.03.2009. (Talk) },
url = { http://edoc.mpg.de/443410 }
}
@Miscellaneous{von2009a,
author = { von Pezold, Johann; Lymperakis, Liverios; Neugebauer, Jörg },
title = { A multiscale study of the Hydrogen enhanced local plasticity (HELP) mechanism },
year = { 2009 },
month = { 3 },
note = { IWoM3 2009 - International Workshop on Multiscale Materials Modeling, Berlin, Germany. 10.-13.3.2009 (Poster)
},
url = { http://edoc.mpg.de/443556 }
}
@Miscellaneous{Hickel2009a,
author = { Hickel, T.; Dick, A.; Körmann, F.; Grabowski, B.; Neugebauer, J. },
title = { Ab initio steel design: Achievements and challenges },
year = { 2009 },
month = { 2 },
note = { Scientific Advisory Board Meeting 2009. Max-Planck-Institut für Eisenforschung GmbH, Duesseldorf, Germany. 10.02.2009. (Talk) },
url = { http://edoc.mpg.de/412132 }
}
@Miscellaneous{Hickel2009b,
author = { Hickel, T.; Uijttewaal, M.; Neugebauer, J. },
title = { Ab initio investigation of temperature dependent effects in magnetic shape memory Heusler alloys },
year = { 2009 },
month = { 2 },
note = { SPP 1239 Convention. Duisburg, Germany. 16-19.02.2009. (Talk) },
url = { http://edoc.mpg.de/412133 }
}
@Miscellaneous{Ismer2009a,
author = { Ismer, Lars; Aydin, Ugur; Hickel, Tilmann; Neugebauer, Jörg },
title = { Towards an ab-initio based understanding of H-embrittlement in austenitic steels },
year = { 2009 },
month = { 2 },
note = { Scientific Advisory Board Meeting 2009. Max-Planck Institut für Eisenforschung GmbH, Duesseldorf, Germany. 10.02.2009. (Poster) },
url = { http://edoc.mpg.de/441507 }
}
@Miscellaneous{Grabowski2009a,
author = { Grabowski, Blazej; Hickel, Tilmann; Neugebauer, Jörg },
title = { Ab initio finite temperature materials properties: Novel methods for critical free energy contributions },
year = { 2009 },
month = { 2 },
note = { Scientific Advisory Board Meeting 2009. Max-Planck-Institut für Eisenforschung GmbH, Duesseldorf, Germany. 10.02.2009. (Poster) },
url = { http://edoc.mpg.de/441554 }
}
@Miscellaneous{Abu-Farsakh2009a,
author = { Abu-Farsakh, Hazem; Lymperakis, Liverios; Neugebauer, Jörg },
title = { Adatom kinetics on and in III-V semiconductor surfaces },
year = { 2009 },
month = { 2 },
note = { Scientific Advisory Board Meeting 2009. Max-Planck-Institut für Eisenforschung GmbH, Duesseldorf, Germany. 10.02.2009. (Poster) },
url = { http://edoc.mpg.de/441566 }
}
@Miscellaneous{Dick2009a,
author = { Dick, Alexey; Hickel, Tilmann; Neugebauer, Jörg },
title = { Stacking fault energies in FeMn-alloys studied with first-principles theory },
year = { 2009 },
month = { 2 },
note = { Scientific Advisory Board Meeting 2009, Max-Planck-Institut für Eisenforschung GmbH, Duesseldorf, Germany. 10.02.2009. (Poster) },
url = { http://edoc.mpg.de/443401 }
}
@Miscellaneous{Fabritius2009a,
author = { Fabritius, H.; Ziegler, A.; Hild, S.; Nikolov, S.; Petrov, M.; Sachs, C.; Lymperakis, L.; Friák, M.; Neugebauer, J.; Raabe, D. },
title = { Extremal stiffness of crustacean cuticle through hierarchical optimization: Experiments and modeling from ab initio to macroscale },
year = { 2009 },
month = { 1 },
note = { PLASTICITY 2009, St Thomas, Virgin Islands [USA], 2009-01-08, invited Talk at Event PDF avail. on eDoc },
url = { http://edoc.mpg.de/398760 }
}
@Miscellaneous{Raabe2009a,
author = { Raabe, D.; Roters, F.; Eisenlohr, P.; Zaefferer, S.; Tjahjanto, D. D.; Demir, E.; Ma, D.; Bieler, T. R.; Hantcherli, L.; Friak, M.; Neugebauer, J. },
title = { Overview of the crystal plasticity finite element method },
year = { 2009 },
month = { 0 },
note = { THERMEC 2009, 25-29 august 2009, invited Talk at Event },
url = { http://edoc.mpg.de/438163 }
}
@Miscellaneous{Raabe2009b,
author = { Raabe, D.; Friák, M.; Nikolov, S.; Ma, D.; Roters, F.; Neugebauer, J. },
title = { Modern Methods of Multiscale Modeling },
year = { 2009 },
month = { 0 },
note = { Colloquium at TU Darmstadt to celebrate 20 years of Materials Science Faculty at the University, TU Darmstadt [Germany], 2009-06-19, Talk at Event },
url = { http://edoc.mpg.de/431892 }
}
@Miscellaneous{Nikolov2009a,
author = { Nikolov, S.; Sachs, C.; Fabritius, H.; Raabe, D.; Petrov, M.; Friák, M.; Neugebauer, J. },
title = { Modeling of the mechanical properties of lobster cuticle from ab initio to macroscale: How nature designs multifunctional composites with optimal properties },
year = { 2009 },
month = { 0 },
note = { International Plasticity Conference 2009, Virgin Islands [USA], 2009-01-03 to 2009-01-08, invited lecture },
url = { http://edoc.mpg.de/396949 }
}
@Miscellaneous{Ma2009a,
author = { Ma, D.; Friák, M.; Knezevic, M.; Kalidindi, S.R.; Lebensohn, R.; Roters, F.; Neugebauer, J.; Raabe, D. },
title = { Polycrystal coarse graining of elastic properties for Ti-Nb biomedical grades using ab-initio single crystal elastic constants },
year = { 2009 },
month = { 0 },
note = { International Plasticity Conference 2009, Virgin Islands [USA], 2009-01-03 to 2009-01-08, invited lecture },
url = { http://edoc.mpg.de/396973 }
}
@Miscellaneous{Raabe2009a,
author = { Raabe, D.; Neugebauer, J.; Roters, F.; Eisenlohr, P.; Friak, M.; Nikolov, S.; Fabritius, H.; Petrov, M.; Counts, A.; Ma, D.; Lymperakis, L. },
title = { Multiscale Modeling of the Mechanics of Metallic and Biological Polycrystals using Ab Initio and Continuum Methods },
year = { 2009 },
month = { 0 },
note = { MMCM 2009 Colloquium on Multiscale Methods in Computational Mechanics, Rolduc [Netherlands], 2009-03-11 to 2009-03-13, invited lecture },
url = { http://edoc.mpg.de/418480 }
}
@Miscellaneous{Nikolov2009a,
author = { Nikolov, S.; Petrov, M.; Lymperakis, L.; Friák, M.; Sachs, C.; Fabritius, H.; Neugebauer, J.; Raabe, D. },
title = { Extremal stiffness of crustacean cuticle through hierarchical optimization: theory, modeling, and experiment },
year = { 2009 },
month = { 0 },
note = { 3rd International Conference on Mechanics of Biomaterials & Tissues, multiscale modeling of tissue mechanical properties, 13-17 dec 2009, invited Talk at Event },
url = { http://edoc.mpg.de/442488 }
}
@Miscellaneous{Ma2009a,
author = { Ma, D.; Friák, M.; Raabe, D.; Neugebauer, J. },
title = { Multi-physical alloy approaches to solid solution strengthening of Al },
year = { 2009 },
month = { 0 },
note = { Deutsche Physikalische Gesellschaft 2009, Dresden [Germany], 22-27 mar 2009, Talk at Event },
url = { http://edoc.mpg.de/444353 }
}
@Miscellaneous{Ma2009b,
author = { Ma, D.; Friák, M.; Raabe, D.; Neugebauer, J. },
title = { Multi-physical alloy approaches to solid solution strengthening of Al },
year = { 2009 },
month = { 0 },
note = { 15th International Conference of Strength of Materials (ICSMA), Dresden [Germany], 16-21 aug 2009, Talk at Event },
url = { http://edoc.mpg.de/444355 }
}
@Miscellaneous{Ma2009c,
author = { Ma, D.; Friák, M.; Raabe, D.; Neugebauer, J. },
title = { Investigation of solid solution strengthening by density functional theory },
year = { 2009 },
month = { 0 },
note = { 11-th National Congress on Theoretical and Applied Mechanics, Borovets [Bulgaria], 2-5 sep 2009, Talk at Event },
url = { http://edoc.mpg.de/444356 }
}
@Miscellaneous{Ma2009d,
author = { Ma, D.; Friák, M.; Raabe, D.; Neugebauer, J. },
title = { Investigation of solid solution strengthening by density functional theory },
year = { 2009 },
month = { 0 },
note = { EUROMAT 2009, Glasgow [Scotland], 7-9 sep 2009, Talk at Event },
url = { http://edoc.mpg.de/444357 }
}
@Miscellaneous{Ma2009e,
author = { Ma, D.; Friák, M.; Raabe, D.; Neugebauer, J. },
title = { Multi-physical alloy approaches to solid solution strengthening of Al },
year = { 2009 },
month = { 0 },
note = { 1st International Conference on Material Modelling, Dortmund [Germany], 15-19 sep 2009, Talk at Event },
url = { http://edoc.mpg.de/444358 }
}
@Miscellaneous{Friák2009a,
author = { Friák, M.; Counts, W. A.; Ma, D.; Sander, B.; Raabe, D.; Neugebauer, J. },
title = { Theory-guided Design of Bone-matched Ti-based Multi-phase Biomaterials },
year = { 2009 },
month = { 0 },
note = { Materials Research Society (MRS) meeting, Boston [USA], 30. nov -04. dec 2009,
Talk at Event },
url = { http://edoc.mpg.de/445876 }
}
@Miscellaneous{Counts2009a,
author = { Counts, W. A.; Friák, M.; Raabe, D.; Neugebauer, J. },
title = { Ab initio Determined Fundamental Materials-design Limits in Mg-Li-X (X = Al, Si, Zn, Ca, Cu) Ternaries },
year = { 2009 },
month = { 0 },
note = { Materials Research Society (MRS) meeting, Boston [USA], 30. nov -04. dec 2009,
Talk at Event },
url = { http://edoc.mpg.de/445894 }
}
@Miscellaneous{Ma2008a,
author = { Ma, A.; Friak, M.; Neugebauer, J.; Raabe, D. },
title = { Ab initio based design of alloys },
year = { 2008 },
month = { 10 },
note = { MS & T'08, Symposium: Discovery and Optimization of Materials through Computational Design, David Lawrence Convention Center, Pittsburgh, Pennsylvania [USA], 2008-10-05 to 2008-10-09, invited Lecture },
url = { http://edoc.mpg.de/379108 }
}
@Miscellaneous{Körmann2008a,
author = { Körmann, F.; Dick, A.; Grabowski, B.; Hickel, T.; Neugebauer, J. },
title = { Importance of magnetism for the thermodynamics of bcc iron: an ab initio study },
year = { 2008 },
month = { 9 },
note = { Summer School 'Nanomagnetism and Spintronics'. Prague, Czech Republic. 8-17.09. (Poster) },
url = { http://edoc.mpg.de/377719 }
}
@Miscellaneous{von2008a,
author = { von Pezold, Johann; Neugebauer, Jörg },
title = { Hydrogen-enhanced local plasticity - An atomistic study },
year = { 2008 },
month = { 9 },
note = { Materials Science and Engineering 2008, Nuernberg, Germany. 1-4.09.2008. (Talk)
},
url = { http://edoc.mpg.de/443557 }
}
@Miscellaneous{Sander2008a,
author = { Sander, B.; Ma, D.; Friak, M.; Neugebauer, J.; Raabe, D. },
title = { Texture Evolution during Casting and Hot Rolling of a β-Ti-Nb alloy },
year = { 2008 },
month = { 6 },
note = { 15 th International Conference on the Texture of Materials (ICOTOM 15), Carnegie Mellon University Center in Pittsburgh, Pennsylvania [USA], June 1-6, 2008 (Talk at Event)
PDF download available on eDoc },
url = { http://edoc.mpg.de/361966 }
}
@Miscellaneous{Sander2008b,
author = { Sander, B.; Ma, D.; Friák, M.; Neugebauer, J.; Raabe, D. },
title = { Texture Evolution during Casting and Hot Rolling of a b-Ti-Nb alloy },
year = { 2008 },
month = { 6 },
note = { 15 th International Conference on the Texture of Materials (ICOTOM 15), Carnegie Mellon University Center in Pittsburgh, Pennsylvania [USA], June 1-6, 2008 (Talk at Event)
},
url = { http://edoc.mpg.de/362478 }
}
@Miscellaneous{Ma2008a,
author = { Ma, D.; Raabe, D.; Roters, F.; Friak, M.; Neugebauer, J. },
title = { Modeling Rolling Textures of Beta Ti Alloys Using Constitutive Data From Ab-initio Simulations },
year = { 2008 },
month = { 6 },
note = { 15 th International Conference on the Texture of Materials (ICOTOM 15), Pittsburgh, Pennsylvania [USA], June 1-6, 2008 (Talk at Event) },
url = { http://edoc.mpg.de/362602 }
}
@Miscellaneous{Ma2008b,
author = { Ma, D.; Counts, A.; Roters, F.; Friak, M.; Neugebauer, J.; Raabe, D. },
title = { Using ab initio Simulations in Texture Research },
year = { 2008 },
month = { 6 },
note = { 15 th International Conference on the Texture of Materials (ICOTOM 15), Carnegie Mellon University Center in Pittsburgh, Pennsylvania [USA], June 1-6, 2008 (Talk at Event)
},
url = { http://edoc.mpg.de/362603 }
}
@Miscellaneous{Lymperakis2008a,
author = { Lymperakis, L.; Neugebauer, J. },
title = { Ab-initio based calculation of GaN surfaces, interfaces, and extended defects },
year = { 2008 },
month = { 5 },
note = { Colloquium Paul-Drude-Institut Berlin. Berlin, Germany. 22.05. },
url = { http://edoc.mpg.de/378582 }
}
@Miscellaneous{Hickel2008a,
author = { Hickel, T.; Uijttewaal, M.; Grabowski, B.; Neugebauer, J. },
title = { First principles Determination of Phase Transitions in Magnetic Shape Memory Alloys },
year = { 2008 },
month = { 2 },
note = { Group Seminar in Materials Department. University of California Santa Barbara (UCSB), USA. 13.02. },
url = { http://edoc.mpg.de/377966 }
}
@Miscellaneous{Hickel2008b,
author = { Hickel, T.; Neugebauer, J. },
title = { Ab-initio simulation of hydrogen in metals },
year = { 2008 },
month = { 2 },
note = { ICAMS Seminar. ICAMS Bochum, Germany. 18.02.2008. (Talk) },
url = { http://edoc.mpg.de/412128 }
}
@Miscellaneous{Marquardt2008a,
author = { Marquardt, O.; Hickel, T.; Neugebauer, J. },
title = { Optical properties of semiconductor nanostructures, a PW-approach to real-space properties },
year = { 2008 },
month = { 1 },
note = { MRL seminar at UCSB. UCSB, Santa Barbara, USA. 23.01. (Talk) },
url = { http://edoc.mpg.de/377754 }
}
@Miscellaneous{Counts2008a,
author = { Counts, W.; Friák, M.; Raabe, D.; Neugebauer, J.
},
title = { Using DFT to Predict Mechanical Properties of MgLi Alloys
},
year = { 2008 },
month = { 0 },
note = { DPG Meeting,Berlin [Germany], 2008-02-29, Talk at Event
},
url = { http://edoc.mpg.de/360651 }
}
@Miscellaneous{Counts2008b,
author = { Counts, W.; Friák, M.; Raabe, D.; Neugebauer, J.
},
title = { Using DFT to Predict Mechanical Properties of MgLi Alloys
},
year = { 2008 },
month = { 0 },
note = { APS Meeting, New Orleans [USA], 2008-03-12, , Talk at Event
},
url = { http://edoc.mpg.de/360652 }
}
@Miscellaneous{Counts2008c,
author = { Counts, W.; Petrov, M.; Friák, M.; Grabowski, B.; Hickel, T.; Raabe, D.; Neugebauer, J.
},
title = { Using Density Functional Theory to Predict Material Properties of Alloy and Biological Systems
},
year = { 2008 },
month = { 0 },
note = { University of Groningen, Department of Biomedical Engineering, Groningen [Netherlands], 2008-04-28, invited Talk at Event
},
url = { http://edoc.mpg.de/378121 }
}
@Miscellaneous{Raabe2008a,
author = { Raabe, D.; Sachs, C.; Fabritius, H.; Friak, M.; Petrov, M.; Nikolov, S.; Romano, P.; Neugebauer, J. },
title = { Principles to design and simulate hierarchical materials with property-relevant structural features },
year = { 2008 },
month = { 0 },
note = { Max Planck Institute for Colloids and Interfaces, Golm / Potsdam [Germany], 2008-07-07, Lecture / Courseware },
url = { http://edoc.mpg.de/373987 }
}
@Miscellaneous{Raabe2008b,
author = { Raabe, D.; Friak, M.; Neugebauer, J.; Counts, A. },
title = { Homogenization in Polycrystal Mechanics on the Basis of First Principles Simulations },
year = { 2008 },
month = { 0 },
note = { IUTAM Symposium on Variational Concepts in Materials Mechanics, Ruhr Universität Bochum [Germany], 2008-09-22, Talk at Event },
url = { http://edoc.mpg.de/379107 }
}
@Miscellaneous{Nikolov2008a,
author = { Nikolov, S.; Petrov, M.; Friak, M.; Sachs, C.; Fabritius, H.; Raabe, D.; Neugebauer, J.; Lymperakis, L. },
title = { Multiscale Modelling of the Elastic Properties of Biological Polymer-Based Nanocomposites with Hierarchical Microstructure: The Lobster Cuticle },
year = { 2008 },
month = { 0 },
note = { 3rd International Conference on Polymer Behaviour, Marrakech [Morocco], 2008-11-03 to 2008-11-06, invited Talk at Event },
url = { http://edoc.mpg.de/378256 }
}
@Miscellaneous{Nikolov2008b,
author = { Nikolov, S.; Sachs, C.; Fabritius, H.; Raabe, D.; Petrov, M.; Friak, M.; Neugebauer, J.; Lymperakis, L.; Ma, D. },
title = { Hierarchical modeling of the mechanical properties of lobster cuticle from nano‐ up to macroscale: The influence of the mineral content and the microstructure },
year = { 2008 },
month = { 0 },
note = { 4th International Conference on Multiscale Materials Modeling, Tallahassee Florida [USA], 2008-10-27 to 2008-10-31, Poster },
url = { http://edoc.mpg.de/378265 }
}
@Miscellaneous{Counts2008a,
author = { Counts, W. A.; Friak, M.; Raabe, D.; Neugebauer, J. },
title = { Using Ab Initio to Predict Engineering Parameters in bcc Magnesium-Lithium Alloys },
year = { 2008 },
month = { 0 },
note = { Deutsche Physikalische Gesellschaft Meeting, Berlin [Germany], Talk at Event },
url = { http://edoc.mpg.de/378117 }
}
@Miscellaneous{Ma2008a,
author = { Ma, D.; Friák, M.; Neugebauer, J.; Raabe, D. },
title = { Novel multi-descriptive approach to crystal plasticity of textured beta-Ti alloys },
year = { 2008 },
month = { 0 },
note = { Deutschen Physikalischen Gesellschaft (DPG) Annual Meeting 2008, Berlin [Germany], 2008-02-25 to 2008-02-29, Poster
},
url = { http://edoc.mpg.de/378936 }
}
@Miscellaneous{Counts2008a,
author = { Counts, W. A.; Friak, M.; Raabe, D.; Neugebauer, J. },
title = { Using Ab Initio to Predict Engineering Parameters in bcc Magnesium-Lithium Alloys },
year = { 2008 },
month = { 0 },
note = { American Physics Society March Meeting, New Orleans [USA], 2008-03, Talk at Event },
url = { http://edoc.mpg.de/378120 }
}
@Miscellaneous{Nikolov2008a,
author = { Nikolov, S.; Petrov, M.; Friak, M.; Raabe, D.; Sachs, C.; Fabritius, H.; Neugebauer, J.; Lymperakis, L.
},
title = { Hierarchical Modeling of the Elastic Properties of Lobster Cuticle via Ab Initio Calculations and Mean-field Homogenization },
year = { 2008 },
month = { 0 },
note = { MRS Fall Conference 2008, Boston, USA, 2008-12-03, Talk at Event },
url = { http://edoc.mpg.de/395745 }
}
@Miscellaneous{Counts2008a,
author = { Counts, A.; Friak, M.; Battaile, C.; Raabe, D.; Neugebauer, J. },
title = { Multiscale Prediction of Polycrystal Elastic Properties of Ultralight Weight Mg-Li Alloys using Ab Initio and FEM Approaches },
year = { 2008 },
month = { 0 },
note = { MRS Fall Conference 2008, Boston, USA, 2008-12-03, Talk at Event },
url = { http://edoc.mpg.de/395748 }
}
@Miscellaneous{Knezevic2008a,
author = { Knezevic, M.; Ma, D.; Raabe, D.; Kalidindi, S.R.; Friak, M.; Neugebauer, J. },
title = { Application of Spectral Methods for Anisotropy Design of Ti-Nb Polycrystals for Biomedical Applications based on ab Initio Elastic Single Crystal Constants and Fast Fourier Homogenization },
year = { 2008 },
month = { 0 },
note = { MRS Fall Conference 2008, Boston, USA, 2008-12-03, Talk at Event },
url = { http://edoc.mpg.de/395750 }
}
@Miscellaneous{Petrov2008a,
author = { Petrov, M.; Friak, M.; Lymperakis, L.; Raabe, D.; Neugebauer, J. },
title = { Atomic Structure and Elastic Anisotropy of Crystalline α-chitin: An Ab-initio Based Conformational Analysis },
year = { 2008 },
month = { 0 },
note = { MRS Fall Conference 2008, Boston, USA, 2008-12-03, Talk at Event },
url = { http://edoc.mpg.de/395751 }
}
@Miscellaneous{Raabe2008a,
author = { Raabe, D.; Sander, B.; Friák, M.; Ma, D.; Neugebauer, J. },
title = { Ab-initio simulation and experimental validation of beta-titanium alloys },
year = { 2008 },
month = { 0 },
note = { PDF online available on eDoc },
keywords = { ab initio; alloy design; biomaterial; beta-Ti; texture; stiffness; metallurgy; elastic modulus; multiscale modeling },
url = { http://edoc.mpg.de/380065 }
}
@Miscellaneous{Raabe2007b,
author = { Raabe, D.; Roters, F.; Ma, D.; Zaefferer, S.; Friak, M.; Zaafarani, N. },
title = { Orientation patterning below indents and Bottom-up mechanical design by using quantum mechanics },
year = { 2007 },
month = { 11 },
note = { Symposium Multiscale Plasticity of Crystalline Materials of the International Union of Theoretical and Applied Mechanics (IUTAM), TU Eindhoven, Eindhoven [Netherlands], 2007-11-06, Talk at Event },
url = { http://edoc.mpg.de/322805 }
}
@Miscellaneous{Raabe2007c,
author = { Raabe, D.; Sachs, C.; Fabritius, H.; Friak, M.; Petrov, M.; Nikolov, S. },
title = { Principles to design and simulate hierarchical materials with property-relevant structural features },
year = { 2007 },
month = { 7 },
note = { Max-Planck-Institute for Colloids and Interfaces, Golm, Potsdam [Germany], 2008-07-07, Talk at Event },
url = { http://edoc.mpg.de/378331 }
}
@Miscellaneous{Marquardt2007a,
author = { Marquardt, O.; Hickel, T.; Neugebauer, J. },
title = { Application of the 8-band k.p-formalism to semiconductor nanostructures },
year = { 2007 },
month = { 5 },
note = { Forschergruppentreffen Uni Bremen. Bremen, Germany },
url = { http://edoc.mpg.de/318254 }
}
@Miscellaneous{Hickel2007a,
author = { Hickel, T.; Grabowski, B.; Neugebauer, J.; Marquardt, O. },
title = { Department of Computational Materials Design: Present activities and future research },
year = { 2007 },
month = { 5 },
note = { Guided tour in the MPIE of IMPRS-SurMat. Duesseldorf, Germany. (Talk) },
url = { http://edoc.mpg.de/318257 }
}
@Miscellaneous{Marquardt2007a,
author = { Marquardt, O.; Hickel, T.; Neugebauer, J. },
title = { A k.p approach to electronic states and Coulomb interaction in semiconductor quantum dots },
year = { 2007 },
month = { 1 },
note = { Forschergruppentreffen Uni Bremen. Bremen, Germany },
url = { http://edoc.mpg.de/318251 }
}
@Miscellaneous{Hickel2007a,
author = { Hickel, T.; Grabowski, B.; Neugebauer, J. },
title = { Ab initio prediction of structural and thermodynamic properties of metals },
year = { 2007 },
month = { 1 },
note = { Seminar Abt. Jansen, MPI für Festkörperforschung. Stuttgart, Germany. (Invited talk) },
url = { http://edoc.mpg.de/321542 }
}
@Miscellaneous{Sander2006a,
author = { Sander, B.; Raabe, D.; Friak, M.; Neugebauer, J.
},
title = { Bottom up Design of Novel Titanium-based Biomaterials Through the Combination of ab-initio Simulations and Experimental Methods
},
year = { 2006 },
month = { 11 },
note = { MRS Fall Conference (Boston, USA), Lecture
},
url = { http://edoc.mpg.de/292343 }
}
@Miscellaneous{Raabe2006a,
author = { Raabe, D.; Roters, F.; Sachs, C.; Romano, P.; Al-Sawalmih, A.; Fabritius, H.; Zaefferer, S.; Bastos da Silva, A. F.; Konrad, J.; Neugebauer, J.; Petrov, M.; Lymperakis, L. },
title = { Micromechanics of Metallic Crystals and Fresh Lobster },
year = { 2006 },
month = { 0 },
note = { Lecture/Courseware, 2006, MPI Halle },
url = { http://edoc.mpg.de/316997 }
}
@Miscellaneous{Parkb,
author = { Park, S.-J. and Han, H. N. and Oh, K. H. and Raabe, D. and Kim, J.K. },
title = { Crystal Plasticity Finite Element Simulations of GrainInteraction and Orientation Fragmentation during PlasticDeformation of BCC Metals },
year = { 2003 },
month = { 0 },
abstract = { Deformation of a grain in polycrystalline metals is restricted orforced bydeformation of neighbor grains during plastic deformation processes.It also gives influence todeformation of neighbor grains at the same time. Interaction betweengrains causesinhomogeneous local deformation and texture during plastic deformation.Prediction ofinhomogeneous local deformation and texture is important in understandingofrecrystallization texture. Taylor-type polycrystal models which havebeen employed inprediction of texture evolution can not count on grain interaction.In this work, a finiteelement simulation based on the crystal plasticity has been carriedout to investigate the effectof grain interaction on local deformation and texture evolution. Anartificially configuredBCC bicrystal that consists of a crystal located at center and a surroundingneighbor crystalhas been employed in plane strain compression simulation. Severalpairs of specificorientations have been chosen for initial orientations of the bicrystal.Deformation and textureevolution of the center crystal in the bicrystal have been investigatedchanging the initialorientation of the surrounding crystal. The simulation results showthat deformation andtexture evolution near crystal boundary can be different from thoseat the center region of thecrystal. Orientation fragmentation, which results in great latticecurvature is observed in acenter grain with an initial metastable orientation. Simulation showsthat a metastable crystalalways breaks up during deformation and the grain interaction changesonly the pattern ofgrain breakup. },
keywords = { Grain interaction, Orientation fragmentation, Finite element simulation },
url = { http://edoc.mpg.de/59844 }
}
@Miscellaneous{Counts0a,
author = { Counts, A.; Ma, D.; Friak, M.; Neugebauer, J.; Raabe, D. },
title = { Multiscale design of aluminium alloys based on ab-initio methods },
year = { 0 },
month = { 0 },
note = { ICAA 11 – 11th International Conference on Aluminium Alloys 2008, Aachen [Germany], 2008-09-22 to 2008-09-26, invited Plenary lecture },
url = { http://edoc.mpg.de/379110 }
}
@Miscellaneous{Nazarov0a,
author = { Nazarov, R.; Ismer, Lars; Hickel, Tilmann; Neugebauer, Jörg },
title = { Wasserstoff in X-IP Stahl (ab initio) Einfluss von Defekten auf die Energetik und Dynamik von Wasserstoff in Manganstählen },
year = { 0 },
month = { 0 },
note = { X-IP Workshop, Dortmund, Germany. 21.04.2009. (Talk) },
url = { http://edoc.mpg.de/443429 }
}
@{Todorova2010a,
author = { Todorova, Mira; Valtiner, Markus; Grundmeier, Guido; Neugebauer, Jörg },
title = { Temperature Stabilised surface reconstructions at polar ZnO(0001) },
year = { 2010 },
month = { 7 },
note = { Gordon Research Seminar ''Corrosion - Aqueous'', Colby-Sawyer College. New London, NH, USA. 2010-07-25. (poster) },
url = { http://edoc.mpg.de/491023 }
}
@{Grabowski2010a,
author = { Grabowski, Blazej; Hickel, Tilmann; Neugebauer, Jörg },
title = { Ab initio concepts for an efficient and accurate determination of thermodynamic properties up to the melting point },
year = { 2010 },
month = { 7 },
note = { Summer School: Computational Materials Science. San Sebastian, Spain. 2010-06-28 to 2010-07-03. (Poster) },
url = { http://edoc.mpg.de/491021 }
}
@{von2010a,
author = { von Pezold, Johann; Dick, Alexey; Friák, Martin; Neugebauer, Jörg },
title = { Accurate description of elastic properties of random alloys with minimum supercell sizes },
year = { 2010 },
month = { 2 },
note = { 139th Annual Meeting of the Minerals, Metals and Materials Society (TMS), Seattle, WA, USA. 14-18.02.2010. (Poster) },
url = { http://edoc.mpg.de/468195 }
}
@{Hickel2006a,
author = { Hickel, T.; Stratmann, M.; Neugebauer, J. },
title = { Wasserstoffversprödung – Mechanismen verstehen und verhindern },
year = { 2006 },
month = { 0 },
note = { ThyssenKrupp Steel, Center of Materials Excellence, Duisburg, Germany },
url = { http://edoc.mpg.de/289569 }
}
@{Dick2006a,
author = { Dick, A.; Yang, R.; Yang, H.; Smith, A. R.; Neugebauer, J. },
title = { Ab-Initio Analysis of SP-STM of Mn3N2 (010) Surfaces },
year = { 2006 },
month = { 0 },
note = { 4th International Conference on Scanning Probe Spectroscopy (SPS'06) and 1st International Workshop on Spin-Polarized Scanning Tunneling Microscopy (SPSTM-1), Hamburg, Germany },
url = { http://edoc.mpg.de/289477 }
}