Berlin 2012 – wissenschaftliches Programm
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DF: Fachverband Dielektrische Festkörper
DF 11: Optical and nonlinear optical properties, photonic
DF 11.5: Vortrag
Mittwoch, 28. März 2012, 11:00–11:20, EB 107
Finding optimal starting points for quasi-particle band structures and optical properties of transparent conducting oxides. — •Martin Stankovski1, Anna Miglio1, David Waroquiers1, Gabriel Antonius2, Matteo Giantomassi1, Michel Côté2, Xavier Gonze1, and Gian-Marco Rignanese1 — 1IMCN-NAPS, Université catholique de Louvain, Place Croix du Sud 1, B-1348 Louvain-la-Neuve, Belgium — 2Département de physique, Université de Montréal, C.P. 6128, Succursale Centre-Ville, Montréal, Canada H3C 3J7
We use analytic multi-pole models in lieu of standard plasmon-pole models [PRB(RC), accepted (2011)] in order to capture the detailed frequency dependence of the screened Coulomb interaction in crystalline systems [pssb 248, 275 (2011)]. These are applied in a quasi-particle self-consistent GW scheme for the evaluation of the many-body quasi-particle bulk band structure of the transparent conducting oxide hosts ZnO, MgO, SnO and SnO2. Optical spectra obtained using the Bethe-Salpeter equation are compared with experiment and with methods utilising the orbitals and eigenenergies from computationally less demanding ground-state methods. Several current popular local and non-local ground-state DFT and generalised Kohn-Sham approaches like the LDA, GGA, meta-GGA, and COHSEX are tested in this way. These studies show that it is possible to obtain a good description of optical spectra with a reasonable computational effort.