Ab initio study of optical properties and magneto-optical Kerr effect in the pyrite compound CoS2

Saha, Swarup ; De Raychaudhury, Molly ; Saha-Dasgupta, T. (2008) Ab initio study of optical properties and magneto-optical Kerr effect in the pyrite compound CoS2 Physical Review B: Condensed Matter and Materials Physics, 77 (15). 155428_1-155428_8. ISSN 1098-0121

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Official URL: http://prb.aps.org/abstract/PRB/v77/i15/e155428

Related URL: http://dx.doi.org/10.1103/PhysRevB.77.155428

Abstract

Using a combination of first-principles methods, we have studied the electronic and optical properties, and the magneto-optical Kerr effect in pyrite-structured cobalt sulphide compounds, which are of high technological importance due to their possible half-metallic character. Our study shows that pure CoS2 can exhibit a large Kerr rotation of greater than 1°, which arises due to the intricate interplay of the band structure effect, the Drude peak, and the relatively small but nonzero spin-orbit effect. The computed Kerr rotation is found to be of the similar kind as that found for compounds containing atoms with strong spin-orbit coupling such as PtMnSb [ V. N. Antonov et al. Phys. Rev. B 56 13012 (1997)]. We have also studied the effect of Fe doping on CoS2 compound. Our study shows that the Kerr rotation gets suppressed upon doping with Fe.

Item Type:Article
Source:Copyright of this article belongs to The American Physical Society.
ID Code:65090
Deposited On:15 Oct 2011 11:59
Last Modified:15 Oct 2011 11:59

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