Exciting core-level spectroscopy

2017/09/07 by Claudia Draxl, Caterina Cocchi, Draxl, Claudia +1
Physics and Astronomy · Materials Science · #Advanced Chemical Physics Studies #Magnetism in coordination complexes #Spectroscopy and Quantum Chemical Studies

paper · pdf · doi:10.48550/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.

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