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- W2052371174 abstract "Electronic structures of Ca and Sr under high pressure are investigated by KKR method with four different types of the self-consistent potential: the Hartree-Fock-Slater, the approximate Averaged-Hartree-Fock and the other two potentials. In the HFS potential the relative position of the d -band is somewhat too low, so that it predicts the metal-semimetal transition at V / V 0 ≈0.84 for Ca, and Sr as semimetal already at normal pressure. On the other hand, the AHF potential predicts that the metal-semimetal transition occurs at V / V 0 ≈0.65 for Ca, and at V / V 0 ≈0.88 for Sr. The theoretical prediction is in good accord with experiments. At normal pressure, the Fermi energy is found to be just near the top of the density-of-states rather than at the valley of it, and the Fermi surfaces consist of a first zone monster and second zone caps, as was first proposed by Harrison." @default.
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- W2052371174 date "1973-09-01" @default.
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- W2052371174 title "The Self-Consistent Band Calculation of Ca and Sr under High Pressure" @default.
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- W2052371174 doi "https://doi.org/10.1143/jpsj.35.767" @default.
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