Dresden 2006 – wissenschaftliches Programm

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O: Oberflächenphysik

O 14: Poster session I (Adsorption, Epitaxy and growth, Phase transitions, Surface reactions, Organic films, Electronic structure, Methods) (sponsored by Omicron Nanotechnology GmbH)

O 14.72: Poster

Montag, 27. März 2006, 18:00–21:00, P2

Self-interaction-corrected pseudopotentials for SiC, MgO and LiF. — •B. Baumeier, P. Krüger, and J. Pollmann — Institut für Festkörpertheorie, Universität Münster, Wilhelm-Klemm-Str. 10, 48149 Münster

Calculations of the electronic properties of solids, as resulting from density functional theory (DFT) within local density approximation (LDA) show typical shortcomings, most noticeably the systematic underestimate of the band gap in semiconductors and insulators. These problems are partially attributed to an unphysical self-interaction inherent in the common DFT-LDA.

One approach to overcome these shortcomings is the construction of nonlocal, norm-conserving pseudopotentials which incorporate self-interaction corrections (SIC), based on calculations for the respective constituent atoms. These atomic pseudopotentials are transferred to the bulk system by adequate modifications. We have studied the applicability of such SIC-pseudopotentials to the bulk crystals of cubic (3C) and hexagonal (2H, 4H, 6H) polytypes of SiC, as well as the ionic crystals MgO and LiF. Our results show significant improvements over standard LDA results and are in much better agreement with experimental data and also – where available – with the results of considerably more elaborate quasiparticle calculations.