Electron removal energies in noble-gas atoms up to 100 keV: Ab initio GW versus x-ray photoelectron spectroscopy - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Physical Review B Année : 2022

Electron removal energies in noble-gas atoms up to 100 keV: Ab initio GW versus x-ray photoelectron spectroscopy

Résumé

X-ray photoelectron spectroscopy (XPS) measures electron removal energies, providing direct access to core and valence electron binding energies, hence probing the electronic structure. In this Letter, we benchmark the ab initio many-body GW approximation on the complete electron binding energies of noble-gas atoms (He-Rn), which span 100 keV. Our results demonstrate that GW achieves an accuracy within 1.2% in XPS binding energies, by systematically restoring the underestimation from density-functional theory (error of 14%) or the overestimation from Hartree-Fock (error of 4.7%). Such results also imply the correlations of d electrons are very well described by GW.
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hal-03629879 , version 1 (11-08-2023)

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Iskander Mukatayev, Benoît Sklénard, Valerio Olevano, Jing Li. Electron removal energies in noble-gas atoms up to 100 keV: Ab initio GW versus x-ray photoelectron spectroscopy. Physical Review B, 2022, 106 (8), pp.L081125. ⟨10.1103/PhysRevB.106.L081125⟩. ⟨hal-03629879⟩
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