5f electron localization-delocalization transition from UPd3 to UPt3.
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).
Petit
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L
Institute of Physic and Astronomy, University of Aarhus, DK-8000 Aarhus C, Denmark.
Svane
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A
Temmerman
W M
WM
Szotek
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Z