Energy bands in ferromagnetic nickel

Abstract

Energy bands in ferromagnetic nickel are calculated self-consistently using two different potentials: the Kohn-Sham-Gaspar local-exchange approximation and the spin-polarized exchange-correlation potential of von Barth and Hedin. The linear-combination-of-atomic-orbitals method was employed using a basis set of independent Gaussian orbitals. Spin-orbit coupling and other relativistic effects were ignored. Improved techniques for the calculation of the exchange potential and for integrations over the Brillouin zone have been developed and applied. Use of the exchange-correlation potential leads to significant improvement in the magneton number and the exchange splitting. Results are also presented for charge and spin form factors, contact charge densities, and the Fermi surface.