Electronic-structure theory of plutonium chalcogenides |
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Authors: | Alexander Shick Ladislav Havela Jean Rebizant |
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Affiliation: | a Institute of Physics, Academy of Sciences, Prague 8, Czech Republic b Department of Condensed Matter Physics, Charles University, Prague 2, Czech Republic c European Commission, Joint Research Centre, Institute for Transuranium Elements, Karlsruhe, Germany |
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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. |
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