Regensburg 2016 – scientific programme

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DS: Fachverband Dünne Schichten

DS 50: Frontiers of Electronic Structure Theory: Focus on Topology and Transport V
(Joint session of DS and O, organized by O)

DS 50.2: Talk

Thursday, March 10, 2016, 15:15–15:30, H24

All-Electron Many-Body Approach to X-Ray Absorption Spectroscopy — •Christian Vorwerk, Caterina Cocchi, and Claudia Draxl — Institut für Physik, Humboldt-Universität zu Berlin, 12489 Berlin, Germany

We present an all-electron approach of the many-body perturbation theory to describe X-ray absorption spectroscopy (XAS) in solid-state materials. In this formalism, the electron-hole interaction is explicitely included by solving the Bethe-Salpeter equation. A fully relativistic description of core states, as implemented in the all-electron full-potential code exciting[1], enables the explicit treatment of the effects of spin-orbit coupling in the spectra. We investigate the XAS for prototypical systems, such as TiO₂ and MgO, considering excitations from oxygen K and metal L edges. Our results, in good agreement with experiments, allow us to gain insight into the nature of the core-level excitations of these materials.

[1] A. Gulans et al., J. Phys. Condens. Matter 26, 363202 (2014).