First-principles modeling of x-ray Raman scattering spectra

Abstract

X-ray Raman scattering (XRS) spectroscopy is a rapidly developing synchrotron-based technique employed to probe the local electronic structure of condensed matter. The use of hard x-rays makes XRS particularly well-suited for studying low-energy edges of bulk materials, even under highly absorbing sample environments, opening up a wealth of possibilities for $i\phantom{\rule{0}{0ex}}n$ $s\phantom{\rule{0}{0ex}}i\phantom{\rule{0}{0ex}}t\phantom{\rule{0}{0ex}}u$ experiments. Here, the authors propose an efficient method for calculating $K$-edge XRS spectra, developed within the framework of density functional theory and designed to fully account for the electric multipole transitions observed when a finite momentum is transferred to the photoelectron.