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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 (Xe with a = 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. Spinwrbit 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.

A previous self-consistent linear-combination-of-atomic-orbitals calculation of energy bands in iron has been extended through the inclusion of spin-orbit coupling. The exchange interaction is incorporated according to the Xa method. The Fermi surface is described in detail and compared with the results of measurements of the de Haasvan Alphen effect, and of magnetoresistance anisotropy. The interband contribution to the optical-conductivity tensor was computed using matrix elements determined from wave functions including spin-orbit coupling. Both diagonal and off-diagonal elements of this tensor have been obtained.

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