Berlin 2012 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 35: Poster Session II (Polymeric biomolecular films; Nanostructures; Electronic structure; Spin-orbit interaction; Phase transitions; Surface chemical reactions; Heterogeneous catalysis; Particles and clusters; Surface magnetism; Electron and spin dynamics; Surface dynamics; Methods; Electronic structure theory; Functional molecules)

O 35.135: Poster

Dienstag, 27. März 2012, 18:15–21:45, Poster B

Electronic and optical properties of tin oxides computed from first principles with different levels of approximation — •Anna Miglio, Martin Stankovski, Matteo Giantomassi, and Xavier Gonze — NAPS-IMCN Université catholique de Louvain, Louvain la Neuve, Belgium

SnO2 is a wide-gap semiconductor of considerable industrial interest as a transparent conductor. Depending on deposition conditions a SnO phase might coexist with SnO2. In this work, we apply the standard DFT approach and the more accurate many-body formalism in the GW approximation to compute the electronic and optical properties of SnO2 and SnO. One-shot G0W0 calculations performed with the plasmon pole approximation[1]and the more accurate contour deformation technique[2] improves the agreement of the computed band gap with the experimental value. The effect of self-consistency in GW is then investigated by using two different methods: a one-shot G0W0 iteration performed on top of self-consistent COHSEX results[3] and the quasi particle self-consistent GW method proposed in [4]. Finally we analyze the importance of excitonic effects by comparing the absorption spectrum computed within the RPA with the results obtained by solving the Bethe Salpeter equation. [1] R. W. Godby and R.J. Needs, Phys. Rev. Lett. 62, 1169 (1989). [2] S. Lebegue et al. PRB 67, 155208 (2003). [3] F. Bruneval, N. Vast, and L. Reining, Phys. Rev. B 74, 045102 (2006). [4] T. Kotani, M. van Schilfgaarde, S. V. Faleev, Phys. Rev. B 76, 165106 (2007).