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

TL;DR

This paper presents a comprehensive first-principles LCGO-based density functional theory study of magneto-optical properties of nickel and iron, including Kerr effects and X-ray dichroism, with results aligning well with experimental data.

Contribution

It introduces a self-consistent all-electron LCGO method for calculating diverse magneto-optical effects in transition metals from first principles.

Findings

Optical Kerr effect around 2% for nickel and iron.

X-ray magnetic linear dichroism approximately 1%.

Good agreement with experimental measurements.

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.