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 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. 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, and total x-ray absorption at the ${\mathit{L}}_{2,3}$ edges, and the soft-x-ray Faraday effect at the ${\mathit{L}}_{2,3}$ 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. © 1996 The American Physical Society.