The self-consistent band structure of PtS2obtained by the linear muffin-tin orbital method in the atomic sphere approximation

Abstract

The self-consistent band structure and the density of states of the layer compound PtS2 have been calculated using the linear muffin-tin orbital method in the atomic sphere approximation. This calculation includes the relativistic mass-velocity and Darwin terms but excludes the spin-orbit coupling. The Barth-Hedin local exchange-correlation potential was used. The results confirm the semiconducting nature of PtS2, and the band structure obtained is in good agreement with the authors' optical experimental measurements. The results are discussed in terms of charge transfer and local coordination of the constituent atoms.