Zhou, L.; Körmann, F.; Holec, D.; Bartosik, M.; Grabowski, B.; Neugebauer, J.; Mayrhofer, P. H.: Structural stability and thermodynamics of CrN magnetic phases from ab initio calculations and experiment. Physical Review B 90 (18), 184102 (2014)

Körmann, F.; Grabowski, B.; Dutta, B.; Hickel, T.; Mauger, L.; Fultz, B. T.; Neugebauer, J.: Temperature dependent magnon-phonon coupling in bcc Fe from theory and experiment. Physical Review Letters 113 (16), 165503 (2014)

Millán, J. C.; Sandlöbes, S.; Al-Zubi, A.; Hickel, T.; Choi, P.-P.; Neugebauer, J.; Ponge, D.; Raabe, D.: Designing Heusler nanoprecipitates by elastic misfit stabilization in Fe–Mn maraging steels. Acta Materialia 76, pp. 94 - 105 (2014)

Palumbo, M.; Fries, S. G.; Corso, A. D.; Körmann, F.; Hickel, T.; Neugebauer, J.: Reliability evaluation of thermophysical properties from first-principles calculations. Journal of Physics: Condensed Matter 26 (33), 335401 (2014)

Hickel, T.; Sandlöbes, S.; Marceau, R. K. W.; Dick, A.; Bleskov, I.; Neugebauer, J.; Raabe, D.: Impact of nanodiffusion on the stacking fault energy in high-strength steels. Acta Materialia 75, pp. 147 - 155 (2014)

Hickel, T.; Nazarov, R.; McEniry, E.; Leyson, G.; Grabowski, B.; Neugebauer, J.: Ab initio based understanding of the segregation and diffusion mechanisms of hydrogen in steels. JOM 66 (8), pp. 1399 - 1405 (2014)

Ruban, A. V.; Razumovskiy, V. I.; Körmann, F.: Erratum: Spin-wave method for the total energy of paramagnetic state (Phys. Rev. B (2012) 85 (174407)). Physical Review B 89 (17), 179901 (2014)

Haghighat, S. M. H.; von Pezold, J.; Race, C. P.; Körmann, F.; Friák, M.; Neugebauer, J.; Raabe, D.: Influence of the dislocation core on the glide of the ½<111>{110} edge dislocation in bcc-iron: An embedded atom method study. Computational Materials Science 87, pp. 274 - 282 (2014)

Nazarov, R.; Hickel, T.; Neugebauer, J.: Ab initio study of H-vacancy interactions in fcc metals: Implications for the formation of superabundant vacancies. Physical Review B 89 (14), 144108 (2014)

Freysoldt, C.; Grabowski, B.; Hickel, T.; Neugebauer, J.; Kresse, G.; Janotti, A.; Van de Walle, C. G.: First-principles calculations for point defects in solids. Reviews of Modern Physics 86 (1), 253 (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)

Körmann, F.; Breidi, A. A. H.; Dudarev, S. L.; Dupin, N.; Ghosh, G.; Hickel, T.; Korzhavyi, P.; Muñoz, J. A.; Ohnuma, I.: Lambda transitions in materials science: Recent advances in CALPHAD and first-principles modelling. Physica Status Solidi B 251 (1), pp. 53 - 80 (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)

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)

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)

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)

Behler, A.; Teichert, N.; Dutta, B.; Waske, A.; Hickel, T.; Auge, A.; Hütten, A.; Eckert, J.: Thickness dependent exchange bias in martensitic epitaxial Ni–Mn–Sn thin films. AIP Advances 3 (12), 122112 (2013)

Marquardt, O.; Hickel, T.; Neugebauer, J.: Polarization effects due to thickness fluctuations in nonpolar InGaN/GaN quantum wells. Applied Physics Letters 103 (7), pp. 073115-1 - 073115-4 (2013)

Neugebauer, J.; Hickel, T.: Density functional theory in materials science. Wiley Interdisciplinary Reviews-Computational Molecular Science 3 (5), pp. 438 - 448 (2013)