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)

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)

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)

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)

Young, T. D.; Marquardt, O.: Influence of strain and polarization on electronic properties of a GaN/AlN quantum dot. Physica Status Solidi C C6 (S2), pp. S557 - S560 (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)

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)

Marquardt, O.; Mourad, D.; Schulz, S.; Hickel, T.; Czycholl, G.; Neugebauer, J.: A comparison of atomistic and continuum theoretical approaches to determine electronic properties of GaN/AlN quantum dots. Physical Review B 78, 235302 (2008)

Lencer, D.; Salinga, M.; Grabowski, B.; Hickel, T.; Neugebauer, J.: A map for phase-change materials. Nature Materials 7, pp. 972 - 977 (2008)

Körmann, F.; Kienert, J.; Schwieger, S.; Nolting, W.: Cu cap layer on Ni₈/Cu(001): reorientation and T_c-shift. The European Physical Journal B 65, pp. 499 - 504 (2008)

Körmann, F.; Dick, A.; Grabowski, B.; Hallstedt, B.; Hickel, T.; Neugebauer, J.: Free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions. Physical Review B 78, 033102 (2008)

Ismer, L.; Ireta, J.; Neugebauer, J.: First principles free energy analysis of helix stability: The origin of the low entropy in pi-helices. Journal of Physical Chemistry B 112, pp. 4109 - 4112 (2008)

Grabowski, B.; Hickel, T.; Neugebauer, J.: Ab initio study of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange-correlation-related error bars and chemical trends. Physical Review B 76 (2), 024309 (2007)

Hickel, T.; Nolting, W.: A self-consistent projection-operator approach to the Kondo-lattice model. Physica B-Condensed Matter 378-80, pp. 706 - 707 (2006)