title: 5f electron localization-delocalization transition from UPd3 to UPt3.
abstract: The electronic structures of URh (3), UPd (3), UPt (3), and UAu (3) are calculated with the self-interaction corrected local-spin-density approximation. We find that only in URh (3) the f electrons are fully delocalized. UPt (3) has one f electron localized at each U site, while a localized f(2) configuration of the U ion is found for UPd (3). It is predicted that, upon application of a pressure of 25 GPa, UPd (3) will acquire the f(1) configuration and possibly exhibit heavy-fermion behavior. We find that UAu (3) is characterized by the same mixed localized-delocalized f-electron manifold as UPd (3).
authors.affiliation: Institute of Physic and Astronomy, University of Aarhus, DK-8000 Aarhus C, Denmark.
authors.forename: L
authors.initials: L
authors.lastname: Petit
authors.forename: A
authors.initials: A
authors.lastname: Svane
authors.forename: W M
authors.initials: WM
authors.lastname: Temmerman
authors.forename: Z
authors.initials: Z
authors.lastname: Szotek