Effect of GGA on the half-metallicity of the itinerant ferromagnet CoS2

Tatsuya Shishidou*, A. J. Freeman, R. Asahi

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

95 Scopus citations


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 languageEnglish (US)
Article number180401
Pages (from-to)1804011-1804014
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number18
StatePublished - Nov 1 2001

ASJC Scopus subject areas

  • Condensed Matter Physics


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