Dresden 2011 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 85: Poster Session II

HL 85.2: Poster

Donnerstag, 17. März 2011, 18:00–21:00, P4

Empirical band gap corrected local density approximation study — •Roby Cherian and Gabriel Bester — Max-Planck-Institut für Festkörperforschung, Heisenbergstraße 1, D-70569 Stuttgart, Germany.

We have developed empirical pseudopotentials directly from ab-initio methods, in the local density approximation (LDA), keeping the empiricism at the lowest possible level. Major problems of the LDA calculation for the electronic band structure is the severe underestimation of the electron band gap and the electron effective mass. We have implemented and tested different empirical schemes such as different modifications of the semi-local and the local potentials. We discuss limitations of this approach, e.g., the band gap and the effective mass cannot be corrected simultaneously. On the other hand we demonstrate the quality of the obtained potential by comparing deformation potentials for valence and conduction band with experiment and density functional theory.