Ab-initio determination of the localized/delocalized f-manifold in UPd_2Al_3

Details Ab-initio determination of the localized/delocalized f-manifold in UPd_2Al_3 Ab-initio determination of the localized/delocalized f-manifold in UPd_2Al_3

2003-01-14

arxiv.org/abs/cond-mat/0301215v1

Europhys. Lett. 62, 391 (2003)

Physics

Condensed Matter

Strongly Correlated Electrons

Scientific paper

10.1209/epl/i2003-00409-9

The electronic structure of UPd_2Al_3 is described using the self-interaction corrected local-spin-density approximation to density functional theory. The groundstate 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_2Al_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 groundstate with localized f^1, rather than f^2 U ions.

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