Electronic structure of UPt/sub 3/

Journal Article · Sun Jun 15 04:00:00 EDT 1986 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.33.8116· OSTI ID:5820697

Albers, R C; Boring, A M; Christensen, N E

Fully relativistic linear muffin-tin orbital electronic band-structure results are presented for UPt/sub 3/ in the experimentally observed hexagonal SnNi/sub 3/ crystal structure. The basic electronic structure is a narrow spin-orbit-split U 5f band at the Fermi energy just above a filled Pt 5d band. Hybridization between the two bands removes states from the top of the Pt 5d band and places them in the energy region of the U 5f band. Besides a discussion of hybridization, the total and projected density of states, and bonding, comparison calculations with a different exchange-correlation potential and where three U 5f states have been forced into the core (to simulate localized states) are also presented. In the latter case U 5f hybridization changes the Pt d-band bonding and causes the pressure to increase more than would be expected by a loss of f-electron bonding only. Thus itinerant U f character has important observable effects on the transition-metal d band. To better understand the effects of hybridization, of the transition-metal d band, and of the local crystalline symmetry, band-structure calculations of UIr/sub 3/, UPt/sub 3/, and UAu/sub 3/ in the cubic AuCu/sub 3/ structure are shown and discussed, as well as calculations for pure fcc U and Pt metal. Compared with UIr/sub 3/, UPt/sub 3/ has a much weaker U f and transition-metal d hybridization and in this respect more closely resembles the filled d-band case of UAu/sub 3/.

• Research Organization: Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545
• OSTI ID: 5820697
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 33:12; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
656000 -- Condensed Matter Physics
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ACTINIDE ALLOYS
ALLOYS
COUPLING
CRYSTAL LATTICES
CRYSTAL STRUCTURE
DATA
ELECTRONIC STRUCTURE
ENERGY RANGE
ENERGY-LEVEL DENSITY
EXCHANGE INTERACTIONS
HEXAGONAL LATTICES
HYBRIDIZATION
INFORMATION
INTERACTIONS
INTERMEDIATE COUPLING
INTERMETALLIC COMPOUNDS
L-S COUPLING
MUFFIN-TIN POTENTIAL
NUMERICAL DATA
PHYSICAL PROPERTIES
PLATINUM ALLOYS
PLATINUM METAL ALLOYS
POTENTIALS
RELATIVISTIC RANGE
SPECIFIC HEAT
THEORETICAL DATA
THERMODYNAMIC PROPERTIES
URANIUM ALLOYS