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)

Steinmetz, D.; Jäpel, T.; Wietbrock, B.; Eisenlohr, P.; Gutiérrez-Urrutia, I.; Saeed-Akbari, A.; Hickel, T.; Roters, F.; Raabe, D.: Revealing the strain-hardening behavior of twinning-induced plasticity steels: Theory, simulations, experiments. Acta Materialia 61 (2), pp. 494 - 510 (2013)

Ouyang, Y.; Tong, X.; Li, C.; Chen, H.; Tao, X.; Hickel, T.; Du, Y.: Thermodynamic and physical properties of FeAl and Fe₃Al: An atomistic study by EAM simulation. Physica B-Condensed Matter 407 (23), pp. 4350 - 4536 (2012)

Hickel, T.; Uijttewaal, M.; Al-Zubi, A.; Dutta, B.; Grabowski, B.; Neugebauer, J.: Ab Initio-Based Prediction of Phase Diagrams: Application to Magnetic Shape Memory Alloys. Advanced Engineering Materials 14 (8), pp. 547 - 561 (2012)

Marquardt, O.; Schulz, S.; Freysoldt, C.; Boeck, S.; Hickel, T.; O’Reilly, E. P.; Neugebauer, J.: A flexible, plane-wave based multiband k . p model. Optical and Quantum Electronics 44 (3-5), pp. 183 - 188 (2012)

Aydin, U.; Ismer, L.; Hickel, T.; Neugebauer, J.: Solution enthalpy of hydrogen in fourth row elements: Systematic trends derived from first principles. Physical Review B 85 (15), pp. 155144-1 - 155144-10 (2012)

Nazarov, R.; Hickel, T.; Neugebauer, J.: Vacancy formation energies in fcc metals: Influence of exchange-correlation functionals and correction schemes. Physical Review B 85 (14), 144118 (2012)

Schick, M.; Hallstedt, B.; Glensk, A.; Grabowski, B.; Hickel, T.; Hampl, M.; Gröbner, J.; Neugebauer, J.; Schmid-Fetzer, R.: Combined ab initio, experimental, and CALPHAD approach for an improved thermodynamic evaluation of the Mg–Si system. Calphad: Computer Coupling of Phase Diagrams and Thermochemistry 37, pp. 77 - 86 (2012)

Söderlind, P.; Grabowski, B.; Yang, L.; Landa, A.; Björkman, T.; Souvatzis, P.; Eriksson, O.: High-temperature phonon stabilization of gamma-uranium from relativistic first-principles theory. Physical Review B 85, pp. 060301-1 - 060301-4 (2012)

Schuh, K.; Barthel, S.; Marquardt, O.; Hickel, T.; Neugebauer, J.; Czycholl, G.; Jahnke, F.: Strong dipole coupling in nonpolar nitride quantum dots due to Coulomb effects. Applied Physics Letters 100, pp. 092103-1 - 092103-4 (2012)

Körmann, F.; Dick, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron. Physical Review B 85, pp. 125104-1 - 125104-5 (2012)

Zhu, L.-F.; Friák, M.; Dick, A.; Grabowski, B.; Hickel, T.; Liot, F.; Holec, D.; Schlieter, A.; Kühn, U.; Eckert, J. et al.; Ebrahimi, Z.; Emmerich, H.; Neugebauer, J.: First-principles study of the thermodynamic and elastic properties of eutectic Fe–Ti alloy. Acta Materialia 60 (4), pp. 1594 - 1602 (2012)

Hickel, T.; Grabowski, B.; Körmann, F.; Neugebauer, J.: Advancing density functional theory to finite temperatures: Methods and applications in steel design. Journal of Physics: Condensed Matter 24, 053202 (2012)

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)