Ab initio determination of the localized/delocalized f-manifold in

¹ Department of Physics and Astronomy, University of Aarhus DK-8000 Aarhus C, Denmark
² Daresbury Laboratory - Daresbury, Warrington WA4 4AD, UK
³ Department of Physics and Astronomy, University of Sheffield Sheffield, S3 7RH, UK

Received: 16 September 2002
Accepted: 10 March 2003

Abstract

The electronic structure of is described using the self-interaction–corrected local-spin-density approximation to density functional theory. The ground state is found to be characterized by the coexistence of localized (f²) and delocalized U f electrons, in agreement with experimental evidence. We observe significant difference in electronic structure between and the previously studied compound. Even though a trend towards localization exists in , the total energies and the density of states at the Fermi level favor a ground state with localized f¹, rather than f² U ions.