Electronic Structure and Photoemission in Plutonium Chalcogenides

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 f5 and f6 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.

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Correspondence to Alexander Shick.

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Shick, A., Havela, L. & Gouder, T. Electronic Structure and Photoemission in Plutonium Chalcogenides. MRS Online Proceedings Library 1104, 206 (2008). https://doi.org/10.1557/PROC-1104-NN02-06

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