29 research outputs found
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Self-consistent electronic structure of alpha-phase Hume-Rothery electron compound alloys Cu/sub c/Zn/sub 1-c/, Cu/sub c/Ga/sub 1-c/, and Cu/sub c/Ge/sub 1-c/
We have performed charge self-consistent electronic structure calculations for the ..cap alpha..-phase Hume-Rothery electron compound alloys Cu/sub c/Zn/sub 1-c/, Cu/sub c/Ga/sub 1-c/, and Cu/sub c/Ge/sub 1-c/ having electron to atom ratios 1:1, 1:2, and 1:3 for each alloy series. The calculations are based on the self-consistent-field Korringa-Kohn-Rostoker coherent-potential approximation (KKR-CPA). We show results for the densities of states and Fermi surface of these alloys; the behavior of these quantities is quite different from that predicted on the basis of the rigid band model. We also show results for the ground state properties of the Cu/sub c/Zn/sub 1-c/ alloys that were obtained on the basis of a recent generalization of the density functional theory to random alloys. The theory provides a basis for understanding the concentration variation of the lattice parameter (Vegards' Law) of Cu/sub c/Zn/sub 1-c/ alloys at the microscopic quantum mechanical level
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Fermi surface and effective masses for the heavy-electron superconductor UPt sub 3
Local-density-approximation (LDA) calculations for the Fermi-surface extremal cross-sectional areas of UPt{sub 3} are presented and compared to deHaas-van Alphen experiments of Taillefer et al. The topology of the calculated surfaces is in excellent agreement with experiment and allows a determination of the directional dependence of the anisotropic mass-renormalization factor. The source of this renormalization is briefly discussed. 12 refs., 4 figs., 2 tabs