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- W2047201976 abstract "Equilibrium lattice constants and bulk moduli of the heavy alkali metals K, Rb, and Cs were calculated using the Troullier-Martins pseudopotentials and plane-wave basis functions. The treatment of the outermost p-shell electrons as Bloch states yielded lattice constants 2--3 % larger than those obtained within the frozen-core approximation (including the partial core correction of Louie, Froyen, and Cohen [Phys. Rev. B 26, 1738 (1982)]), which narrows a long-standing discrepancy between local-density functional theory and experiment. Predicted bulk moduli are 30--50 % larger than measured values, within either treatment. The band dispersion of the semicore states (with bandwidths 0.067, 0.14, and 0.25 eV for K, Rb, and Cs) is attributed primarily to core-electron--conduction-electron hybridization rather than direct core-core overlap. The semicore density of states has a flat line shape, rather than the peaked shape expected for an idealized tight-binding band." @default.
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- W2047201976 date "1993-06-15" @default.
- W2047201976 modified "2023-09-26" @default.
- W2047201976 title "Effect of semicore banding on heavy-alkali-metal lattice constants: Corrections to the frozen-core approximation" @default.
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- W2047201976 doi "https://doi.org/10.1103/physrevb.47.16101" @default.
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