First-principles LCGO calculation of the magneto-optical properties of nickel and iron.

We report a first principles, self-consistent, all electron, linear combination of Gaussian orbitals (LCGO) calculation of a comprehensive collection of magneto-optical properties of nickel and iron based on density functional theory. Among the many magneto-optical effects, we have studied the equatorial Kerr effect for absorption in the optical as well as soft X-ray region, where it is called X-ray magnetic linear dichroism (X-MLD). In the optical region the effect is of the order of 2% while in the X-ray region it is of the order of 1% for the incident angles considered. In addition, the polar Kerr effect, X-ray magnetic circular dichroism (X-MCD) and total X-ray absorption at the L 2,3 edges, soft X-ray Faraday effect at the L 2,3 edges have also been calculated. Our results are in good agreement with experiments and other first principles methods that have been used to calculate some of these properties.