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

Physics – Condensed Matter

Scientific paper

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

Scientific paper

10.1103/PhysRevB.53.3692

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.

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