The Be K-edge in beryllium oxide and chalcogenides: soft x-ray absorption spectra from first-principles theory and experiment
2013 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 25, no 31Article in journal (Refereed) Published
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
Engineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-97251DOI: 10.1088/0953-8984/25/31/315501ISI: 000321944000008OAI: oai:DiVA.org:liu-97251DiVA: 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|2013-09-052013-09-052013-09-11Bibliographically approved