Аннотация:The half-metallicity of ${\mathrm{CoS}}_{2},$ important for its possible use in spintronic applications, is investigated by means of density functional full-potential linearized augmented plane wave calculations within both the local spin-density approximation (LSDA) and the generalized gradient approximation (GGA). In contrast with earlier and our own predictions employing the LSDA, we find that ${\mathrm{CoS}}_{2}$ is clearly half-metallic with use of the GGA for the exchange-correlation functional. While the GGA induced modifications of the band structure are significant, they are limited to only the ${e}_{g\ensuremath{\downarrow}}$ state which is responsible for producing the half-metallicity, while leaving all other features the same as those obtained by LSDA. We address the recently measured reflectivity spectra and rectify the assignments given for their underlying optical transitions.
Ключевые слова:Heusler alloys: electronic and magnetic properties, Magnetic and transport properties of perovskites and related materials, Advanced Condensed Matter Physics
