Exciting core-level spectroscopy
arXiv:1709.02288
Abstract
We delineate an ab initio approach for obtaining x-ray absorption spectra as provided by many-body perturbation theory, together with its realization within an all-electron framework. Employing the Bethe-Salpeter equation, we address excitations from different absorption edges in a broad range of material classes, analyzing exciton binding strengths and character. We also discuss when the supercell core-hole approach is likely to fail.
Accepted for publication in International Tables for Crystallography Volume I: X-ray Absorption Spectroscopy and Related Texhniques