Dresden 2006 – wissenschaftliches Programm

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HL: Halbleiterphysik

HL 50: Poster II

HL 50.62: Poster

Donnerstag, 30. März 2006, 16:30–19:00, P3

Spin-Dependent GW Approximation with Application to MnO — •Claudia Rödl, Patrick Hahn, Jürgen Furthmüller, and Friedhelm Bechstedt — Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743 Jena, Germany

Determining the electronic structure of systems containing transition metals is still a challenging task. Such systems often have a nontrivial spin ordering. In order to calculate quasiparticle band structures of magnetic materials we extend the well-known Hedin equations and subsequently the GW approximation (GWA) to systems with intrinsic spin polarization and spin-orbit coupling. In the following we restrict ourselves to collinear spin polarization which is sufficient to describe a wide range of magnetic materials. Band structure calculations for the antiferromagnetic insulator MnO using spin-density functional theory (SDFT) as well as spin-polarized GW approximation are presented. Occurring effects will be critically discussed. Furthermore, we study the consequences of including collinear spin polarization in the calculation of the optical properties of magnetic materials. The Bethe-Salpeter equations and the extension of the excitonic Hamiltonian to spin-polarized systems are considered.