Energy bands in ferromagnetic iron

Abstract

Energy bands in ferromagnetic iron have been calculated self-consistently using three different potentials. The first is the Kohn-Sham-Gaspar local-exchange approximation; second, a similar potential used in a previous calculation ($X\ensuremath{\alpha}$ with $\ensuremath{\alpha}=0.64$); third, 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. Results are presented for the Fermi surface, charge and spin form factors, contact charge and spin densities, and the Compton profile. Use of the exchange-correlation potential leads to improvement of calculated results in comparison with experiment, but some discrepancies still remain.