Publications of J. Neugebauer

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)

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)

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

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)

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)

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)

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)

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)

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

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)

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)

Freysoldt, C.; Boeck, S.; Neugebauer, J.: Direct minimization technique for metals in density-functional theory. Physical Review B 79, 241103(R), pp. 1 - 4 (2009)

Körmann, F.; Dick, A.; Hickel, T.; Neugebauer, J.: Pressure dependence of the Curie temperature in bcc iron studied by ab initio simulations. Physical Review B 79, 184406, pp. 184406-1 - 184406-5 (2009)

Abu-Farsakh, H.; Neugebauer, J.: Enhancing nitrogen solubility in GaAs and InAs by surface kinetics: An ab initio study. Physical Review B 79, 155311, pp. 155311 - 155323 (2009)

Grabowski, B.; Ismer, L.; Hickel, T.; Neugebauer, J.: Ab initio up to the melting point: Anharmonicity and vacancies in aluminum. Physical Review B 79 (13), 134106 (2009)

Uijttewaal, M.; Hickel, T.; Neugebauer, J.; Gruner, M. E.; Entel, P.: Understanding the phase transformations of the Ni₂MnGa shape memory system from first principles. Physical Review Letters 102 (3), 035702 (2009)

Freysoldt, C.; Neugebauer, J.; Van de Walle, C. G.: Fully ab initio finite-size corrections for charged defect supercell calculations. Physical Review Letters 102 (1), 016402 (2009)

Counts, W. A.; Friák, M.; Raabe, D.; Neugebauer, J.: Using ab initio calculations in designing bcc Mg-Li alloys for ultra light-weight applications. Acta Materialia 57 (1), pp. 69 - 76 (2009)

Hickel, T.; Dick, A.; Grabowski, B.; Körmann, F.; Neugebauer, J.: Steel design from fully parameter-free ab initio computer simulations. Steel Research International 80, pp. 4 - 8 (2009)

Lymperakis, L.; Friák, M.; Neugebauer, J.: Atomistic calculations on interfaces: Bridging the length and time scales. The European Physics Journal Special Topics 177, pp. 41 - 57 (2009)