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Author Becker, J. D. ♦ Wills, J. M. ♦ Cox, L. ♦ Cooper, B. R.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword MATERIALS SCIENCE ♦ PLUTONIUM COMPOUNDS ♦ ELECTRONIC STRUCTURE ♦ INDIUM COMPOUNDS ♦ GALLIUM COMPOUNDS ♦ ALUMINIUM COMPOUNDS ♦ FCC LATTICES ♦ FORMATION FREE ENERGY ♦ CALCULATION METHODS ♦ PHASE DIAGRAMS ♦ INTERMETALLIC COMPOUNDS
Abstract 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.}
ISSN 01631829
Educational Use Research
Learning Resource Type Article
Publisher Date 1996-12-01
Publisher Place United States
Journal Physical Review, B: Condensed Matter
Volume Number 54
Issue Number 24


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