JOURNAL CLUB DO DEPARTAMENTO DE FÍSICA DOS MATERIAIS E MECÂNICA
Nesta semana Christian Vorwek da Humboldt-Universität Berlin (em visita ao DFMT a convite da Profa. Marília J. Caldas, do Grupo Teórico de Materiais, apresentará o seminário: “All-Electron Many-Body Approach to X-ray Absorption Spectroscopy”, Christian Vorwerk, Caterina Cocchi, and Claudia Draxl.
Dia: 18 de outubro, terça-feira, Sala de Seminários José Roberto Leite Ed. Alessandro Volta (bloco C) – Sala 110, IFUSP, às 12h10
Abstract:
We present an all-electron approach of the many-body perturbation theory to describe x-ray absorption nearedge spectroscopy (XANES) in solid-state materials. In this formalism, the electron-hole interaction is explicitly included by solving the Bethe-Salpeter equation. A fully relativistic description of core states, as implemented in the all-electron full-potential code eXciting, enables the explicit treatment of the effects of spin-orbit coupling in the spectra. We investigate the XANES for prototypical systems, such as TiO2 and CaO, considering excitations from different absorption edges. Our results, in good agreement with experiments, allow us to gain insight into the nature of the core-level excitations of these materials.
