Electronic structures of iron and cobalt pyrites

Abstract

We report self-consistent, all-electron, local-spin-density calculations of energy bands of iron and cobalt pyrites (${\mathrm{FeS}}_2$ and ${\mathrm{CoS}}_2$). We find ${\mathrm{FeS}}_2$ to be a moderately small-band-gap semiconductor and ${\mathrm{CoS}}_2$ to be an almost half-metallic ferromagnet. The predicted Fermi surface of ${\mathrm{CoS}}_2$ is described.