Ab initio determination of the localized/delocalized f -manifold in UPd 2 Al 3

2003/01/14 by L. Petit, A. Svane, W. M. Temmerman +3 · 2 citations
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Iron-based superconductors research #Rare-earth and actinide compounds #cond-mat.str-el

paper · pdf · doi:10.1209/epl/i2003-00409-9

published as Europhys. Lett. 62, 391 (2003)

arxiv created 2003/01/14 · openalex publication_date 2003/05/01 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/04

Abstract

The electronic structure of UPd 2 Al 3 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 ( f 2 ) and delocalized U f electrons, in agreement with experimental evidence. We observe significant difference in electronic structure between UPd 2 Al 3 and the previously studied UPt 3 compound. Even though a trend towards localization exists in UPt 3 , the total energies and the density of states at the Fermi level favor a ground state with localized f 1 , rather than f 2 U ions.

Citations

• Self-interaction correction to density-functional approximations for many-electron systems
• Self-Consistent Equations Including Exchange and Correlation Effects

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