Ab initiodetermination of the localized/delocalizedf-manifold in UPd2Al3

L Petit, A Svane, W. M Temmerman, Z Szotek, R Tyer
2003 Europhysics letters  
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
more » ... s and the density of states at the Fermi level favor a groundstate with localized f^1, rather than f^2 U ions.
doi:10.1209/epl/i2003-00409-9 fatcat:4yyv3noxnffazmrmb6himoem7a