L2,3 edge photoabsorption spectra of bulk V2O5: A two components relativistic time dependent density functional theory description with finite cluster model

Abstract

The two-component relativistic time dependent density functional theory method to treat the core electron excitations has been applied to the bulk V(2)O(5) for the description of X-ray absorption at the L edges. The theoretical method has proven accurate to reproduce the experimental NEXAFS spectrum, thanks to the inclusion of the most relevant physical effects: the crystal field, the configuration mixing, and the spin-orbit coupling. The method has been applied by taking into account suitable cluster models, accurately chosen in order to simulate at best the electronic structure of the condensed phase.