Grabowski, B.; Söderlind, P.; Hickel, T.; Neugebauer, J.: Temperature-driven phase transitions from first principles including all relevant excitations: The fcc-to-bcc transition in Ca. Physical Review B 84 (21), pp. 214107-1 - 214107-20 (2011)

Siewert, M.; Gruner, M. E.; Dannenberg, A.; Chakrabarti, A.; Herper, H. C.; Wuttig, M.; Barman, S. R.; Singh, S.; Al-Zubi, A.; Hickel, T. et al.; Neugebauer, J.; Gillessen, M.; Dronskowski, R.; Entel, P.: Designing shape-memory Heusler alloys from first-principles. Applied Physics Letters 99, pp. 191904-1 - 191904-3 (2011)

Du, Y. J. A.; Ismer, L.; Rogal, J.; Hickel, T.; Neugebauer, J.; Drautz, R.: First-principles study on the interaction of H interstitials with grain boundaries in alpha- and gamma-Fe. Physical Review B 84 (14), pp. 144121-1 - 144121-13 (2011)

Friák, M.; Hickel, T.; Grabowski, B.; Lymperakis, L.; Udyansky, A.; Dick, A.; Ma, D.; Roters, F.; Zhu, L.-F.; Schlieter, A. et al.; Kühn, U.; Ebrahimi, Z.; Lebensohn, R. A.; Holec, D.; Eckert, J.; Emmerich, H.; Raabe, D.; Neugebauer, J.: Methodological challenges in combining quantum-mechanical and continuum approaches for materials science applications. European Physics Journal Plus 126, pp. 101-1 - 101-22 (2011)

Dick, A.; Körmann, F.; Hickel, T.; Neugebauer, J.: Ab initio based determination of thermodynamic properties of cementite including vibronic, magnetic and electronic excitations. Physical Review B 84 (12), 125101 (2011)

Marquardt, O.; Hickel, T.; Neugebauer, J.; Gambaryan, K. M.; Aroutiounian, V. M.: Growth process, characterization, and modeling of electronic properties of coupled InAsSbP nanostructures. Journal of Applied Physics 110 (4), pp. 043708-1 - 043708-6 (2011)

Lymperakis, L.; Abu-Farsakh, H.; Marquardt, O.; Hickel, T.; Neugebauer, J.: Theoretical modeling of growth processes, extended defects, and electronic properties of III-nitride semiconductor nanostructures. Physica Status Solidi B 248 (8), pp. 1837 - 1852 (2011)

Grabowski, B.; Hickel, T.; Neugebauer, J.: Formation energies of point defects at finite temperatures. Physica Status Solidi B 248 (6), pp. 1295 - 1308 (2011)

Gebhardt, T.; Mušić, D.; Ekholm, M.; Abrikosov, I. A.; Vitos, L.; Dick, A.; Hickel, T.; Neugebauer, J.; Schneider, J. M.: The influence of additions of Al and Si on the lattice stability of fcc and hcp Fe–Mn random alloys. Journal of Physics: Condensed Matter 23 (24), 246003 (2011)

Körmann, F.; Dick, A.; Hickel, T.; Neugebauer, J.: Role of spin quantization in determining the thermodynamic properties of magnetic transition metals. Physical Review B 83 (16), 165114 (2011)

Boeck, S.; Freysoldt, C.; Dick, A.; Ismer, L.; Neugebauer, J.: The object-oriented DFT program library S/PHI/nX. Computer Physics Communications 182 (3), pp. 543 - 554 (2011)

Abbasi, A.; Dick, A.; Hickel, T.; Neugebauer, J.: First-principles investigation of the effect of carbon on the stacking fault energy of Fe–C alloys. Acta Materialia 59, pp. 3041 - 3048 (2011)

Friák, M.; Hickel, T.; Körmann, F.; Udyansky, A.; Dick, A.; von Pezold, J.; Ma, D.; Kim, O.; Counts, W. A.; Šob, M. et al.; Gebhardt, T.; Music, D.; Schneider, J.; Raabe, D.; Neugebauer, J.: Determining the elasticity of materials employing quantum mechanical approaches: From the electronic ground state to the limits of materials stability. Steel Research International 82 (2), pp. 86 - 100 (2011)

Nazarov, R.; Hickel, T.; Neugebauer, J.: First-principles study of the thermodynamics of hydrogen-vacancy interaction in fcc iron. Physical Review B 82 (22), pp. 224104-1 - 224104-11 (2010)

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)

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)

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)