All-electron many-body approach to resonant inelastic X-ray scattering. Issue 29 (16th June 2022)

• Record Type: Journal Article
• Authors: Vorwerk, Christian; Sottile, Francesco; Draxl, Claudia
• Is Part Of: Physical chemistry chemical physics. Volume 24:Issue 29(2022)
• Page Start: 17439
• Page End: 17448
• Publication Date: 2022-06-16
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d2cp00994c
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : An all-electron Bethe–Salpeter equation framework reveals the interplay of correlation and coherence in the resonant inelastic X-ray scattering in solids. Abstract : We present a formalism for the resonant inelastic X-ray scattering (RIXS) cross section. The resulting compact expression in terms of polarizability matrix elements, particularly lends itself to the implementation in an all-electron many-body perturbation theory (MBPT) framework, which is realized in the full-potential package exciting . With the carbon K edge RIXS of diamond and the oxygen K edge RIXS of β-Ga2 O3, respectively, we demonstrate the importance of electron-hole correlation and atomic coherence in the RIXS spectra.