Electronic band structures of antiferromagnetic spinel Co3S4 are calculated by using the full-potential linearized augmented-plane-wave method. In the non-magnetic state the Co 3d component of the tetrahedral (A) site is dominant in the density of states at the Fermi level. In the antiferromagnetic state the local magnetic moment of the A-site Co is obtained as 0.3 μB, which is in good agreement with the observation.
- Band structure calculations
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics