Todorova, M.; Neugebauer, J.: Extending the concept of defect chemistry from semiconductor physics to electrochemistry. Physical Review Applied 1 (1), 014001 (2014)

Duff, A.; Lymperakis, L.; Neugebauer, J.: Understanding and controlling indium incorporation and surface segregation on In_xGa_1-xN surfaces: An ab initio approach. Physical Review B 89 (8), 085307 (2014)

Holec, D.; Friák, M.; Dlouhý, A.; Neugebauer, J.: Ab initio study of point defects in NiTi-based alloys. Physical Review B 89 (1), 014110 (2014)

Schulz, T.; Duff, A.; Remmele, M.; Korytov, T.; Markut, M.; Albrecht, M.; Lymperakis, L.; Neugebauer, J.; Chèze, C.; Skierbiszewski, C.: Separating strain from composition in unit cell parameter maps obtained from aberration corrected high resolution transmission electron microscopy imaging. Journal of Applied Physics 115 (3), 033113 (2014)

Glensk, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Breakdown of the Arrhenius law in describing vacancy formation energies: The importance of local anharmonicity revealed by Ab initio thermodynamics. Physical Review X 4 (1), 011018 (2014)

Rogal, J.; Divinski, S. V.; Finnis, M. W.; Glensk, A.; Neugebauer, J.; Perepezko, J. H.; Schuwalow, S.; Sluiter, M. H. F.; Sundman, B. O.: Perspectives on point defect thermodynamics. Physica Status Solidi B 251 (1), pp. 97 - 129 (2014)

Zhu, L.-F.; Friák, M.; Udyansky, A.; Ma, D.; Schlieter, A.; Kühn, U.; Eckert, J.; Neugebauer, J.: Ab initio based study of finite-temperature structural, elastic and thermodynamic properties of FeTi. Intermetallics 45, pp. 11 - 17 (2014)

Zhang, S.; Zhang, Y.; Cui, Y.; Freysoldt, C.; Neugebauer, J.; Lieten, R. R.; Barnard, J. S.; Humphreys, C. J.: Interface structure and chemistry of GaN on Ge(111). Physical Review Letters 111 (25), 256101 (2013)

Hemzalová, P.; Friák, M.; Šob, M.; Ma, D.; Udyansky, A.; Raabe, D.; Neugebauer, J.: Ab initio study of thermodynamic, electronic, magnetic, structural, and elastic properties of Ni4N allotropes. Physical Review B 88 (17), 174103 (2013)

Barthel, S.; Schuh, K.; Marquardt, O.; Hickel, T.; Neugebauer, J.; Jahnke, F.; Czycholl, G.: Interplay between Coulomb interaction and quantum-confined Stark-effect in polar and nonpolar wurtzite InN/GaN quantum dots. European Physical Journal B 86 (11), 449 (2013)

Körmann, F.; Grabowski, B.; Söderlind, P. A.; Palumbo, M.; Fries, S. G.; Hickel, T.; Neugebauer, J.: Thermodynamic modeling of chromium: strong and weak magnetic coupling. Journal of Physics: Condensed Matter 25 (42), 425401 (2013)

Lymperakis, L.; Weidlich, P. H.; Eisele, H.; Schnedler, M.; Nys, J. P.; Grandidier, B.; Stiévenard, D.; Dunin-Borkowski, R. E.; Neugebauer, J.; Ebert, P.: Hidden surface states at non-polar GaN (101̄0) facets: Intrinsic pinning of nanowires. Applied Physics Letters 103 (15), 152101 (2013)

Capiod, P.; Xu, T.; Nys, J. P.; Berthe, M.; Patriarche, G.; Lymperakis, L.; Neugebauer, J.; Caroff, P.; Dunin-Borkowski, R. E.; Ebert, P. et al.; Grandidier, B.: Band offsets at zincblende-wurtzite GaAs nanowire sidewall surfaces. Applied Physics Letters 103 (Applied Physics Letters), pp. 122104-1 - 122104-4 (2013)

Himmerlich, M.; Lymperakis, L.; Gutt, R.; Lorenz, P.; Neugebauer, J.; Krischok, S.: GaN(0001)surface states: Experimental and theoretical fingerprints to identify surface reconstructions. Physical Review B 88 (12), 125304 (2013)

Sandlöbes, S.; Friák, M.; Neugebauer, J.; Raabe, D.: Basal and non-basal dislocation slip in Mg–Y. Materials Science and Engineering A: Structural Materials Properties Microstructure and Processing 576, pp. 61 - 68 (2013)

Pei, Z.; Zhu, L.-F.; Friák, M.; Sandlöbes, S.; von Pezold, J.; Sheng, H.; Race, C. P.; Zaefferer, S.; Svendsen, B.; Raabe, D. et al.; Neugebauer, J.: Ab initio and atomistic study of generalized stacking fault energies in Mg and Mg–Y alloys. New Journal of Physics 15 (4), pp. 043020-1 - 043020-19 (2013)

Zhu, L.-F.; Friák, M.; Lymperakis, L.; Titrian, H.; Aydin, U.; Janus, A. M.; Fabritius, H.-O.; Ziegler, A. S.; Nikolov, S. D.; Hemzalová, P. et al.; Raabe, D.; Neugebauer, J.: Ab initio study of single-crystalline and polycrystalline elastic properties of Mg-substituted calcite crystals. Journal of the Mechanical Behavior of Biomedical Materials 20, pp. 296 - 304 (2013)

Pfanner, G.; Freysoldt, C.; Neugebauer, J.; Inam, F.; Drabold, D. A.; Jarolimek, K.; Zeman, M.: Dangling-bond defect in a-Si:H: Characterization of network and strain effects by first-principles calculation of the EPR parameters. Physical Review B 87 (12), 125308, pp. 1 - 7 (2013)

Nematollahi, A.; von Pezold, J.; Neugebauer, J.; Raabe, D.: Thermodynamics of carbon solubility in ferrite and vacancy formation in cementite in strained pearlite. Acta Materialia 61 (5), pp. 1773 - 1784 (2013)

Titrian, H.; Aydin, U.; Friák, M.; Ma, D.; Raabe, D.; Neugebauer, J.: Self-consistent scale-bridging approach to compute the elasticity of multi-phase polycrystalline materials. Materials Research Society Symposia Proceedings 1524, pp. 17 - 23 (2013)