Publications

Journal Article (365)

1. 301.
   MPG.PuRe

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   Elstnerová, P.; Friák, M.; Fabritius, H.; Lymperakis, L.; Hickel, T.; Petrov, M.; Nikolov, S.; Raabe, D.; Ziegler, A.; Hild, S. et al.; Neugebauer, J.: Ab initio study of thermodynamic, structural, and elastic properties of Mg-substituted crystalline calcite. Acta Biomaterialia 6 (12), pp. 4506 - 4512 (2010)
2. 302.
   MPG.PuRe

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   Valtiner, M.; Todorova, M.; Neugebauer, J.: Hydrogen Adsorption on polar ZnO(0001)–Zn: Extending equilibrium surface phase diagrams to kinetically stabilized structures. Physical Review B 82 (16), 165418 (2010)
3. 303.
   MPG.PuRe

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   Journal Article

   Counts, W. A.; Friák, M.; Raabe, D.; Neugebauer, J.: Ab Initio Guided Design of bcc Ternary Mg–Li–X (X=Ca,Al,Si,Zn,Cu) Alloys for Ultra-Lightweight Applications. Advanced Engineering Materials 12 (7), pp. 572 - 576 (2010)
4. 304.
   MPG.PuRe

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   Journal Article

   Krein, R.; Friák, M.; Neugebauer, J.; Palm, M.; Heilmaier, M.: L2₁-ordered Fe–Al–Ti alloys. Intermetallics 18 (7), pp. 1360 - 1364 (2010)
5. 305.
   MPG.PuRe

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   Journal Article

   Lange, B.; Freysoldt, C.; Neugebauer, J.: Native and hydrogen-containing point defects in Mg₃N₂: A density functional theory study. Physical Review B 81, 224109, pp. 1 - 10 (2010)
6. 306.
   MPG.PuRe

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   Journal Article

   Friák, M.; Neugebauer, J.: Ab initio study of the anomalous volume-composition dependence. Intermetallics 18, pp. 1316 - 1321 (2010)
7. 307.
   MPG.PuRe
   Journal Article

   Friák, M.; Deges, J.; Krein, R.; Frommeyer, G.; Neugebauer, J.: Combined ab initio and experimental study of structural and elastic properties of Fe₃Al-based ternaries. Intermetallics 18, pp. 1310 - 1315 (2010)
8. 308.
   MPG.PuRe
   Journal Article

   Körmann, F.; Dick, A.; Hickel, T.; Neugebauer, J.: Rescaled Monte Carlo approach for magnetic systems: Ab initio thermodynamics of bcc iron. Physical Review B 81 (13), pp. 134425 - 134434 (2010)
9. 309.
   MPG.PuRe

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   Journal Article

   Marquardt, O.; Boeck, S.; Freysoldt, C.; Hickel, T.; Neugebauer, J.: Plane-wave implementation of the real-space k.p formalism and continuum elasticity theory. Computer Physics Communications 181 (4), pp. 765 - 771 (2010)
10. 310.
    MPG.PuRe

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    Journal Article

    Ismer, L.; Hickel, T.; Neugebauer, J.: Ab initio study on the solubility and kinetics of hydrogen in austenitic high Mn steels. (submitted)
11. 311.
    MPG.PuRe

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    Journal Article

    von Pezold, J.; Dick, A.; Friák, M.; Neugebauer, J.: Generation and performance of special quasirandom structures for studying the elastic properties of random alloys: Application to Al–Ti. Physical Review B 81 (9), pp. 094203-1 - 094203-7 (2010)
12. 312.
    MPG.PuRe

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    Journal Article

    Nikolov, S.; Petrov, M.; Lymperakis, L.; Friák, M.; Sachs, C.; Fabritius, H.; Raabe, D.; Neugebauer, J.: Revealing the Design Principles of High-Performance Biological Composites Using Ab initio and Multiscale Simulations: The Example of Lobster Cuticle. Advanced Materials 22 (4), pp. 519 - 526 (2010)
13. 313.
    MPG.PuRe
    Journal Article

    Hallstedt, B.; Djurovica, D.; von Appen, J.; Dronskowski, R.; Dick, A.; Körmann, F.; Hickel, T.; Neugebauer, J.: Thermodynamic properties of cementite (Fe₃C). CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 34, pp. 129 - 133 (2010)
14. 314.
    MPG.PuRe
    Journal Article

    Rayson, M. J.: Rapid filtration algorithm to construct a minimal basis on the fly from a primitive Gaussian basis. Computer Physics Communications 181, pp. 1051 - 1056 (2010)
15. 315.
    MPG.PuRe
    Journal Article

    Rayson, M. J.; Briddon, P. R.: Highly efficient method for Kohn-Sham density functional calculations of 500–10 000 atom systems. Physical Review B 80 (20), pp. 205104-1 - 205104-11 (2009)
16. 316.
    MPG.PuRe

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    Journal Article

    Marquardt, O.; Hickel, T.; Neugebauer, J.: Polarization-induced charge carrier separation in polar and nonpolar grown GaN quantum dots. Journal of Applied Physics 106, pp. 083707-1 - 083707-7 (2009)
17. 317.
    MPG.PuRe
    Journal Article

    Dick, A.; Hickel, T.; Neugebauer, J.: The Effect of Disorder on the Concentration-Dependence of Stacking Fault Energies in Fe1-xMnx – A First Principles Study. Steel Research International 80 (9), pp. 603 - 608 (2009)
18. 318.
    MPG.PuRe

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    Journal Article

    Valtiner, M.; Todorova, M.; Grundmeier, G.; Neugebauer, J.: Temperature Stabilized reconstructions at polar ZnO(0001). Physical Review Letters 103 (6), 065502 (2009)
19. 319.
    MPG.PuRe
    Journal Article

    Udyansky, A.; von Pezold, J.; Bugaev, N. V.; Friák, M.; Neugebauer, J.: Interplay between long-range elastic and short-range chemical interactions in Fe–C martensite formation. Physical Review B 79 (22), pp. 224112-1 - 224112-5 (2009)
20. 320.
    MPG.PuRe

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    Journal Article

    Lymperakis, L.; Neugebauer, J.: Large anisotropic adatom kinetics on nonpolar GaN surfaces: Consequences for surface morphologies and nanowire growth. Physical Review B 79, pp. 241308-1 - 241308-4 (2009)