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The Be K-edge in beryllium oxide and chalcogenides: soft x-ray absorption spectra from first- principles theory and experiment


W Olovsson, L Weinhardt, O Fuchs, I Tanaka, P Puschnig, E Umbach, C Heske and C Draxl

J. Phys.: Condens. Matter 25 (2013) 315501


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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Last updated: 09/06/13