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

L. Petit·A. Svane·W. M. Temmerman·Z. Szotek·R. Tyer
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Abstract

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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L. Petit, A. Svane, W. M. Temmerman, Z. Szotek, R. Tyer. 2003-01-14. Ab-initio determination of the localized/delocalized f-manifold in UPd_2Al_3. https://doi.org/10.1209/epl%2Fi2003-00409-9

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