抄録
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⁄V0≈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⁄V0≈0.65 for Ca, and at V⁄V0≈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.
