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Electronic Structure and Photoemission in Plutonium Chalcogenides

Published online by Cambridge University Press:  01 February 2011

Alexander Shick
Affiliation:
shick@fzu.cz, Institute of Physics ASCR, CMT, Na Slovance 2, Prague, 18221-CZ, Czech Republic
Ladislav Havela
Affiliation:
lhavela@seznam.cz, Charles University, Dept. of Cond. Matter Physics, Prague, N/A, Czech Republic
Thomas Gouder
Affiliation:
gouder@itu.fzk.de, Institute for Transuranium Elements, Karlsruhe, N/A, Germany
Corresponding
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Abstract

The electronic structure of Pu chalcogenides is investigated making use of static around-mean-field LDA+U and dynamical LDA+HIA (Hubbard-I) methods. The LDA+U calculations provide correct non-magnetic ground state for PuX (X = S, Se, Te) with 5f-manifold non-integer filling (∼5.6(PuS)-5.7(PuTe)). This is an indication of a mixed valence ground state which is a combination of f 5 and f 6 multiplets. The photoelectron spectra are calculated in good agreement with experimental data. The 5f-manifold three-peaks feature near EF is well reproduced by LDA+HIA, and follows from mixed valence character of the ground state.

Type
Research Article
Copyright
Copyright © Materials Research Society 2008

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