Crystal potentials and the band electrons of iridium

Abstract

Variations of the band structure and Fermi surface of Ir with various crystal potentials, including one recently proposed by Hedin-Lundqvist, is investigated by means of the relativistic APW method. A perturbationally based analysis of the difference between crystal potentials is carried out and the radial components of spherically expanded wave-functions are studied. The band structure at the Fermi energy is found to be quite sensitive to the exchange and correlation term, due to a strong localization of d type band electrons at this energy.