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.
SHICK A. B.;
HAVELA L.;
GOUDER Thomas;
REBIZANT J.;
2009-03-04
ELSEVIER SCIENCE BV
JRC50732
0022-3115,
www.elsevier.com/locate/jnucmat,
https://publications.jrc.ec.europa.eu/repository/handle/JRC50732,
10.1016/j.jnucmat.2008.09.050,
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