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Magneto-optical properties of Heusler compounds from a first-principles approach

Accurate first principles calculations were performed to predict the optical and magneto-optical properties of a large set of Heusler compounds. The optical properties are explained in terms of relevant transitions from the underlying band-structure, suggesting that the joint density of states plays a role in shaping the optical spectra. As for the magneto-optical properties, our results show that most of the Heusler compounds have peaks in the Kerr rotations of the order of 0.5°, typical for 3d-based materials. The Kerr spectra are rather similar for all considered Heuslers, consistent with their overall comparable band-structure; the peaks in the Kerr angles were traced back to their optical versus magneto-optical contributions. This careful ab initio analysis is extremely helpful in view of engineering the Kerr rotation for technological purposes.