Electronic Structure and Photoemission in Plutonium Chalcogenides

MRS Online Proceedings Library volume 1104, Article number: 206 (2008) Cite this article

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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Affiliations

  1. Inst. of Physics ASCR, Prague, Czech Republic

    Alexander Shick

  2. Dept. of Cond. Matter Physics, Charles University, Prague, Czech Republic

    Ladislav Havela

  3. Institute for Transuranium Elements, Karlsruhe, Germany

    Thomas Gouder

Authors
  1. Alexander Shick
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  2. Ladislav Havela
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  3. Thomas Gouder
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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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