Volume 62, Number 3, May 2003
|Page(s)||391 - 397|
|Section||Condensed matter: electronic structure, electrical, magnetic, and optical properties|
|Published online||01 April 2003|
Ab initio determination of the localized/delocalized f-manifold in
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
Accepted: 10 March 2003
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.
PACS: 71.27.+a – Strongly correlated electron systems; heavy fermions / 71.20.Gj – Other metals and alloys / 71.15.Nc – Total energy and cohesive energy calculations
© EDP Sciences, 2003
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