The half-metallicity of CoS2, 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 CoS2 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 eg↓ 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.
|Original language||English (US)|
|Number of pages||4|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Nov 1 2001|
ASJC Scopus subject areas
- Condensed Matter Physics