Optical properties of calcium

A detailed calculation of the energy bands, Fermi surface, density of states, ε₂(ω), and photoemission energy distribution curves for an energy range of 4.2-10.6 eV has been performed on the divalent metal calcium. Over-all agreement ({~} 5%) with experimental de Haas---van Alphen results was achieved using a superposition of atomic charge densities to approximate the self-consistent crystal charge density and the exchange-only local density approximation to the exchange-correlation potential. The photoemission results which included the energy distribution functions for primary and secondary electrons as well as all dipole matrix elements exhibited the empty-d-band structure above EF. This latter result is in close agreement with the photoemission experimental measurements of Nilsson. We believe this to be the first time that the empty-d-band structure in a material has been theoretically analyzed for a photoemission process.