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- W2228883526 abstract "Hellman-Feynman forces on atoms surrounding the gallium site in a Pu{sub 31}Ga supercell are calculated with the full-potential LMTO method in the local density approximation. These forces are minimized by adjusting atomic positions using an iterative Broyden scheme. At equilibrium the nearest-neighbor shell of plutonium atoms relaxes inward by 1.04% of the initial theoretical bond length (2.86 {angstrom}). A similar calculation on a Pu{sub 32} supercell shows no relaxation." @default.
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- W2228883526 date "1997-12-01" @default.
- W2228883526 modified "2023-09-27" @default.
- W2228883526 title "Calculated lattice relaxation in Pu-Ga alloys" @default.
- W2228883526 hasPublicationYear "1997" @default.
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