First Principles LCGO Calculation of the Magneto-optical Properties of Nickel and Iron

Abstract

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.

arXiv comment22 pages RevTex. 8 figures submitted separately as a uuencoded, compressed tar file

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