All-electron many-body approach to resonant inelastic X-ray scattering

TitleAll-electron many-body approach to resonant inelastic X-ray scattering
Publication TypePalaiseau Article
Acknowledgements

ANR-19-CE30-0011

DOI10.1039/D2CP00994C
Vorwerk, C, Sottile, F, Draxl, C
PublisherThe Royal Society of Chemistry
Year of Publication2022
JournalPhys. Chem. Chem. Phys.
Volume24
URLhttp://dx.doi.org/10.1039/D2CP00994C
Keywordspaper
Pagination17439-17448
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-Ga2O3, respectively, we demonstrate the importance of electron-hole correlation and atomic coherence in the RIXS spectra.

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