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

The two-component relativistic time dependent density functional theory method to treat the core electron excitations has been applied to the bulk V2O5 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. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4769789]