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Updated: May 9, 2026

Elemental-sensitive Detection of the Chemistry in Batteries through Soft X-ray Absorption Spectroscopy and Resonant Inelastic X-ray Scattering
Published on: April 17, 2018
The Be K-edge in beryllium oxide and chalcogenides: soft x-ray absorption spectra from first-principles theory and
W Olovsson1, L Weinhardt, O Fuchs
1Department of Physics, Chemistry and Biology (IFM), Linköping University, Linköping, Sweden. weine.olovsson@ifm.liu.se
Abstract:
We have carried out a theoretical and experimental investigation of the beryllium K-edge soft x-ray absorption fine structure of beryllium compounds in the oxygen group, considering BeO, BeS, BeSe, and BeTe. Theoretical spectra are obtained ab initio, through many-body perturbation theory, by solving the Bethe-Salpeter equation (BSE), and by supercell calculations using the core-hole approximation. All calculations are performed with the full-potential linearized augmented plane-wave method. It is found that the two different theoretical approaches produce a similar fine structure, in good agreement with the experimental data. Using the BSE results, we interpret the spectra, distinguishing between bound core-excitons and higher energy excitations.
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