Dresden 2014 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 18: Poster Session
MM 18.21: Poster
Monday, March 31, 2014, 18:00–20:00, P4
The F Center in Lithium Fluoride revisited: comparison of solid-state physics and quantum-chemistry approaches — •Ferenc Karsai1, Paul Tiwald1, Joachim Burgdörfer1, Peter Blaha1, Ludger Wirtz2, Robert Laskowski1, Fabien Tran1, David Koller1, and Stefanie Gräfe1 — 1Vienna University of Technology, Vienna, Austria — 2University of Luxembourg, Luxembourg, Luxembourg
The F-type color-center in LiF is an old prototype problem where an electron is trapped at a vacant anion site. In an intuitive picture the defect electron can be approximately described as a particle in the box. We present a comparison of the physicist’s approach (periodic supercell-approach with various DFT-functionals, GW and Bethe-Salpeter methods) and the quantum-chemist’s approach (embedded-cluster approach with wave-function methods such as CASPT2). In both cases, we observe strong excitonic effects due to the strong localization of the defect in agreement with the simple particle in box picture. We also find that the calculated absorption spectra from both approaches are in unprecedented agreement with experiment.