Hybridization, electronic structure and properties of uranium intermetallics: URu3, URh3, UPd3, UIr3 and UPt3

Tamio Oguchi, Arthur J Freeman

Research output: Contribution to journalArticle

25 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)233-245
Number of pages13
JournalJournal of Magnetism and Magnetic Materials
Volume61
Issue number3
DOIs
Publication statusPublished - 1986

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Uranium
Fermi surface
Electronic properties
Band structure
uranium
Fermi surfaces
Intermetallics
Electronic structure
energy bands
intermetallics
electronic structure
Angular momentum
Wave functions
Specific heat
Transition metals
angular momentum
Crystal structure
transition metals
specific heat
rocks

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

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abstract = "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.",
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N2 - 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.

AB - 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.

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