Results of fully-relativistic local density energy band calculations for uranium intermetallics, URu3 URh3, UPd3, UIr3 and UPt3, are presented. These include energy bands projected by angular momentum and atom type, total and projected densities of states, specific heat mass enhancement factors and Stoner factors, Systematic variations in hybridization between uranium and transition-metal (X) states,particularly U-f and X-d, are found. The effects of crystal structure on the electronic structure of UPt3 are examined. The f-d hybridization in the observed hexagonal UPt3 phase is larger than that in the cubic phase. It is shown by inspecting the wavefunctions on the Fermi surface that the large k-dependence of the hybridization results in strong anistropy of the Fermi surface.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics