Title: Electronic-structure Theory of Plutonium Chalcogenides
Authors: SHICK A. B.HAVELA L.GOUDER ThomasREBIZANT J.
Citation: JOURNAL OF NUCLEAR MATERIALS vol. 385 p. 21-24
Publisher: ELSEVIER SCIENCE BV
Publication Year: 2009
JRC N°: JRC50732
ISSN: 0022-3115
URI: http://www.elsevier.com/locate/jnucmat
http://publications.jrc.ec.europa.eu/repository/handle/JRC50732
DOI: 10.1016/j.jnucmat.2008.09.050
Type: Contributions to Conferences
Abstract: 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.
JRC Institute:Institute for Transuranium Elements

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