All-electron many-body approach to resonant inelastic X-ray scattering
Title | All-electron many-body approach to resonant inelastic X-ray scattering |
Publication Type | Palaiseau Article |
Acknowledgements | ANR-19-CE30-0011 |
DOI | 10.1039/D2CP00994C |
Vorwerk, C, Sottile, F, Draxl, C | |
Publisher | The Royal Society of Chemistry |
Year of Publication | 2022 |
Journal | Phys. Chem. Chem. Phys. |
Volume | 24 |
URL | http://dx.doi.org/10.1039/D2CP00994C |
Keywords | paper |
Pagination | 17439-17448 |
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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