On the electronic structure of ScP: self-consistent Hedin-Lundqvist and X alpha APW band-structure calculations

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Abstract
Self-consistent non-relativistic augmented plane-wave calculations are performed using the Hedin-Lundqvist (1972) and the X alpha exchange-correlation potentials. Both potentials lead to very similar band structures and charge densities. The self-consistency procedure is found to have only minor effects on the energy bands. The total and partial l-like densities of states are obtained by an LCAO interpolation. Yim et al (1972) found a gap of 1.1 eV from optical absorption measurements and concluded that ScP is a semiconductor. According to the present calculations ScP should be metallic and the experimentally observed optical gap could be explained by direct transitions from the P 3p to the Sc 3d bands.