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The Be K-edge in beryllium oxide and chalcogenides: soft x-ray absorption spectra from first-principles theory and experiment
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
University of Wurzburg, Germany.
University of Wurzburg, Germany.
Kyoto University, Japan.
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2013 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 25, no 31Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
Institute of Physics: Hybrid Open Access , 2013. Vol. 25, no 31
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-97251DOI: 10.1088/0953-8984/25/31/315501ISI: 000321944000008OAI: diva2:645767

Funding Agencies|Linkoping Linnaeus Initiative for Novel Functional Materials (LiLi-NFM)||Swedish Research Council (VR)||VR grant|691-2011-4426|Swedish National Infrastructure for Computing (SNIC)||Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan||European Theoretical Spectroscopy Facility (ETSF)||Deutsche Forschungsgemeinschaft|SFB 410|

Available from: 2013-09-05 Created: 2013-09-05 Last updated: 2013-09-11Bibliographically approved

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