Abstract
The electronic structure of calcium is calculated by means of the self-consistent linear combination of Gaussian orbitals method and the local-density approximation (LDA). No shape approximations to the charge density or the potential are made. We obtain a band structure and a Fermi surface which is in reasonable agreement with experiment. For that reason we disagree with the conclusions drawn in a recent paper by Jan and Skriver, who employed the linear muffin-tin orbital method and stated that the LDA cannot give a reasonable Fermi surface. Our empty d-band width is somewhat narrower in comparison with other calculations or experiment, as one can also see from our calculated optical conductivity. X-ray form factors, which deviate only slightly from the free-atom values, and Compton profiles, are also given.
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