arXiv Open Access 2022

Electron removal energies in noble gas atoms up to 100 keV: ab initio GW vs XPS

Iskander Mukatayev Benoît Sklénard Valerio Olevano Jing Li

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Abstrak

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 work, we benchmark for the first time the ab initio many-body GW approximation on the complete electron binding energies of noble gas atoms (He-Rn), which spans 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 (DFT, error of 14%) or the overestimation from Hartree-Fock (HF, error of 4.7%). Such results also imply the correlations of $d$ electrons are very well described by GW.

Topik & Kata Kunci

cond-mat.other cond-mat.str-el nucl-th physics.atom-ph physics.chem-ph

Penulis (4)

Iskander Mukatayev

Benoît Sklénard

Valerio Olevano

Jing Li

Format Sitasi

APA MLA BibTeX

Mukatayev, I., Sklénard, B., Olevano, V., Li, J. (2022). Electron removal energies in noble gas atoms up to 100 keV: ab initio GW vs XPS. https://arxiv.org/abs/2203.09890

Akses Cepat

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Informasi Jurnal

Tahun Terbit: 2022
Bahasa: en
Sumber Database: arXiv
Akses: Open Access ✓