Publication at Faculty of Mathematics and Physics |
2009
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 5f5 and 5f6 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.