Dresden 2011 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 36: Poster Session II (Metals; Nanostructures at surfaces; Surface or interface magnetism; Spin-Orbit Interaction at Surfaces; Electron and spin dynamics; Surface dynamics; Methods; Theory and computation of electronic structure)

O 36.115: Poster

Dienstag, 15. März 2011, 18:30–22:00, P4

Quasiparticle energies and excitonic effects of alkali-metal fluorides — •Christoph Sommer, Peter Krüger, and Johannes Pollmann — Institut für Festkörpertheorie, Universität Münster, D-48149 Münster, Germany

We present a comparative study of quasiparticle and excitonic properties of the alkali-metal fluorides LiF, NaF and KF. For the calculation of quasiparticle effects within the GW approximation, we use a localized Gaussian basis set.

Excitonic effects are obtained by solving the Bethe-Salpeter equation for an effective two-particle problem.

Furthermore, the applicability of self-interaction corrected DFT-LDA energies and wavefunctions as a substitute for computationally highly demanding quasiparticle energies in the Bethe-Salpeter equation is discussed.

The calculated optical spectra are in accord with experimental and theoretical results available in the literature for these systems.