Electronic structure of Pu compounds with group-IIIB metals: Two regimes of behavior
- Center for Materials Science, Theoretical Division, and Nuclear Materials Technology Division, MS K765, Los Alamos National Laboratory, New Mexico 87545 (United States)
- Department of Physics, West Virginia University, Morgantown, West Virginia 26506-6315 (United States)
Total energies of the fcc structures [Pu,{ital X}=In, Ga, Al, or Tl] and {ital L}1{sub 2}[Pu{sub 3}{ital X}] structures are calculated with the full-potential LMTO method. Both the generalized gradient approximation and the local-density approximation are used. As expected each compound displays covalent bonding between the Pu {ital df} state and the {ital Xp} state. Two regimes of behavior are seen: Pu{sub 3}Al and Pu{sub 3}Ga exhibit very similar properties (e.g., atomic volume, bulk modulus, formation energy, and density of states) as do Pu{sub 3}In and Pu{sub 3}Tl. The formation energies of Pu{sub 3}In and Pu{sub 3}Tl are 30 mRy/atom higher (less stable) than those of Pu{sub 3}Al and Pu{sub 3}Ga. The apparent instability in the latter compounds is linked to the degeneracies of the {ital pdf} hybridization near the Fermi energy and the consequent opportunity for Jahn-Teller/Peierls distortion. {copyright} {ital 1996 The American Physical Society.}
- OSTI ID:
- 404061
- Journal Information:
- Physical Review, B: Condensed Matter, Vol. 54, Issue 24; Other Information: PBD: Dec 1996
- Country of Publication:
- United States
- Language:
- English
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