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

TL;DR

This paper uses advanced density functional theory to analyze the electronic structure of UPd_2Al_3, revealing a coexistence of localized and delocalized uranium f-electrons, consistent with experimental data.

Contribution

It applies the self-interaction corrected local-spin-density approximation to accurately describe the localized and delocalized f-electron states in UPd_2Al_3.

Findings

Coexistence of localized (f^2) and delocalized U f electrons in UPd_2Al_3

Significant electronic structure differences between UPd_2Al_3 and UPt_3

Ground state favors localized f^1 U ions over f^2 in UPt_3

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.