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Electronic-structure theory of plutonium chalcogenides
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SYSNO ASEP 0331987 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Electronic-structure theory of plutonium chalcogenides Title Teorie elektronové struktury plutoniových chalkogenidů Author(s) Shick, Alexander (FZU-D) RID, ORCID
Havela, L. (CZ)
Gouder, T. (DE)
Rebizant, J. (DE)Source Title Journal of Nuclear Materials. - : Elsevier - ISSN 0022-3115
Roč. 385, č. 1 (2009), 21-24Number of pages 4 s. Language eng - English Country NL - Netherlands Keywords electronic structure ; electron correlations ; photoemission Subject RIV BM - Solid Matter Physics ; Magnetism R&D Projects GA202/07/0644 GA ČR - Czech Science Foundation (CSF) OC 144 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z10100520 - FZU-D (2005-2011) UT WOS 000264674600008 DOI 10.1016/j.jnucmat.2008.09.050 Annotation The correlated band theory methods, the around-mean-field LDA + U and dynamical LDA + HIA (Hubbard-I), are applied to investigate the electronic structure of Pu chalcogenides. The LDA + U calculations for PuX (X = S, Se, Te) provide non-magnetic ground state in agreement with the experimental data. Non-integer filling of 5f-manifold (from approx. 5.6 in PuS to 5.7 PuTe) indicates a mixed valence ground state which combines f5 and f6 multiplets. Making use of the dynamical LDA+HIA method the photoelectron spectra are calculated in good agreement with experimental data. The three-peak feature near EF attributed to 5f-manifold is well reproduced by LDA + HIA, and follows from mixed valence character of the ground state. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2010
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