Electronic structure of heazlewooditeNi3S2

Abstract

The electronic structure of heazlewoodite ${\mathrm{Ni}}_3$ ${\mathrm{S}}_2$ has been studied within the local-density approximation, using an extended general-potential linearized augmented-plane-wave method. The calculation indicates that unlike many other transition-metal sulfides and oxides, ${\mathrm{Ni}}_3$ ${\mathrm{S}}_2$ is a rather conventional metal with marginal electron-electron correlation effect. The electron-phonon enhancement factor ∼0.5 is estimated from the calculated band-structure density of states at the Fermi level and the experimental electronic specific-heat coefficient. Examining the charge distribution reveals metallic as well as fairly strong covalent bonding in ${\mathrm{Ni}}_3$ ${\mathrm{S}}_2$. © 1996 The American Physical Society.