Electronic-structure theory of plutonium chalcogenides

0331987 - FZÚ 2010 RIV NL eng J - Journal Article
Shick, Alexander - Havela, L. - Gouder, T. - Rebizant, J.
Electronic-structure theory of plutonium chalcogenides.
[Teorie elektronové struktury plutoniových chalkogenidů.]
Journal of Nuclear Materials. Roč. 385, č. 1 (2009), 21-24. ISSN 0022-3115. E-ISSN 1873-4820
R&D Projects: GA ČR GA202/07/0644; GA MŠMT OC 144
Institutional research plan: CEZ:AV0Z10100520
Keywords : electronic structure * electron correlations * photoemission
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 1.933, year: 2009

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.

Metody zahrnující elektronové korelace (LDA+U, LDA+Hubbard) jsou použity ke studiu chalkogenidů plutonia. Výpočty ukazují v souhlasu s experimentem, že základní stav je nemagnetický. Neceločíselné zaplnění 5f- stavů (5,6 v PuS, 5,7 v PuTe) indikuje základní stav se smíšenou valencí kombinující multiplety f5 a f6. Vypočtená fotoemisní spektra metodou LDA+Hubbard-I vykazují tři píky nedaleko Fermiho meze, v dobrém souhlasu s experimentálními daty.
Permanent Link: http://hdl.handle.net/11104/0177355