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|Title:||Electronic-structure Theory of Plutonium Chalcogenides|
|Authors:||SHICK A. B.; HAVELA L.; GOUDER Thomas; REBIZANT J.|
|Citation:||JOURNAL OF NUCLEAR MATERIALS vol. 385 p. 21-24|
|Publisher:||ELSEVIER SCIENCE BV|
|Type:||Contributions to Conferences|
|Abstract:||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.|
|JRC Institute:||Institute for Transuranium Elements|
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