Abstract:
The static mean-field band theory (around-mean-field LSDA+U) is applied to investigate electron correlation effects in delta-Pu-Am alloys. It resolves the long-standing controversy between conventional LSDA/GGA band theory and experiment, and provides a non-magnetic ground state for both delta-Pu and fcc-Am. The equilibrium lattice properties (equilibrium volume and bulk modulus) of delta-Pu and fcc-Am are calculated in a good agreement with experiment. For fcc-Pu-Am alloys, neither tendency to 5f localization nor formation of local magnetic moments on Pu atoms are found, despite a lattice expansion caused by the Am atoms. The 5f-manifolds in the alloys are calculated being very similar to a simple weighted superposition of elemental Pu and Am 5f-states. We show that the static around-mean-field LSDA+U can be used as an input for the dynamical mean-field theory calculations of the photoelectron spectra of delta-Pu and fcc-Am.

In collaboration with: Ladislav Havela (MFF UK), Jindrich Kolorenc (FZU AV CR),Vaclav Drchal (FZU AV CR), Thomas Gouder (Institute for Transuranium Elements, Karlsruhe), Peter M. Oppeneer (Department of Physics,Uppsala University)