Publications

Rayson, M. J.; Briddon, P. R.: Highly efficient method for Kohn-Sham density functional calculations of 500–10 000 atom systems. Physical Review B 80 (20), pp. 205104-1 - 205104-11 (2009)

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)

Valtiner, M.; Todorova, M.; Grundmeier, G.; Neugebauer, J.: Temperature Stabilized reconstructions at polar ZnO(0001). Physical Review Letters 103 (6), 065502 (2009)

Udyansky, A.; von Pezold, J.; Bugaev, N. V.; Friák, M.; Neugebauer, J.: Interplay between long-range elastic and short-range chemical interactions in Fe–C martensite formation. Physical Review B 79 (22), pp. 224112-1 - 224112-5 (2009)

Lymperakis, L.; Neugebauer, J.: Large anisotropic adatom kinetics on nonpolar GaN surfaces: Consequences for surface morphologies and nanowire growth. Physical Review B 79, pp. 241308-1 - 241308-4 (2009)

Freysoldt, C.; Boeck, S.; Neugebauer, J.: Direct minimization technique for metals in density-functional theory. Physical Review B 79, 241103(R), pp. 1 - 4 (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)

Abu-Farsakh, H.; Neugebauer, J.: Enhancing nitrogen solubility in GaAs and InAs by surface kinetics: An ab initio study. Physical Review B 79, 155311, pp. 155311 - 155323 (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)

Freysoldt, C.; Neugebauer, J.; Van de Walle, C. G.: Fully ab initio finite-size corrections for charged defect supercell calculations. Physical Review Letters 102 (1), 016402 (2009)

Counts, W. A.; Friák, M.; Raabe, D.; Neugebauer, J.: Using ab initio calculations in designing bcc Mg-Li alloys for ultra light-weight applications. Acta Materialia 57 (1), pp. 69 - 76 (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)

Lymperakis, L.; Friák, M.; Neugebauer, J.: Atomistic calculations on interfaces: Bridging the length and time scales. The European Physics Journal Special Topics 177, pp. 41 - 57 (2009)

Boeck, S.: Development and Application of the S/PHI/nX Library. Südwestdeutscher Verlag für Hochschulschriften, Saarbrücken, Germany (2009), 164 pp.

Counts, W. A.; Friák, M.; Raabe, D.; Neugebauer, J.: Ab initio determined materials-design limits in ultra light-weight Mg-Li alloys. (2009)

Friák, M.; Deges, J.; Stein, F.; Palm, M.; Frommeyer, G.; Neugebauer, J.: Ab Initio Study of Elastic Properties in Fe₃Al-Based Alloys. In: 2008 Materials Research Society Symposium Proceedings, Vol. 1128, pp. 59 - 64. Symposium on Advanced Intermetallic-Based Alloys for Extreme Environment and Energy Applications held at the 2008 MRS Fall Meeting, Boston, MA, USA, December 01, 2008 - December 05, 2008. (2009)

Elstnerová, P.; Friák, M.; Neugebauer, J.: Ab initio study of calcite substituted by Mg and P. Seminar talk at Masaryk University, Brno, Czech Republic (2009)