Effect of GGA on the half-metallicity of the itinerant ferromagnet (formula presented)

Tatsuya Shishidou, Arthur J Freeman, Ryoji Asahi

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23 Citations (Scopus)


The half-metallicity of (formula presented) 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 (formula presented) 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 (formula presented) 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
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number18
Publication statusPublished - Jan 1 2001

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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