Spin-polarized band-structure calculations for Ni

Abstract

The electronic structure of nickel as a function of the lattice constant has been studied by the self-consistent spin-polarized augmented-plane-wave method. The results confirm previous findings by Wang and Callaway regarding the different forms of the local-exchange approximation. The present calculations have incorporated the mass-velocity and Darwin relativistic effects and lead to an ordering of the energy levels at $L$ which is consistent with photoemission measurements of Eastman et al. The computed changes in Fermi surface and magneton number with pressure were in reasonable agreement with corresponding measurements of the de Haas—van Alphen effect and magnetization