The self-consistent band structure of PtSSe 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 PtSSe were calculated using the linear muffin-tin orbital method in the atomic sphere approximation (LMTO-ASA). 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 result, reported for the first time, predicts that PtSSe is a semiconductor with an energy gap of about 0.64 eV. Such a behaviour is confirmed by the experimental data available. The self-consistent band structure of PtS2 and PtSe2 were calculated, by the same method, and the effect of the anion substitution in the sequence PtS2PtSSePtSe2 have been studied. The results are discussed in terms of charge transfer and local coordination of the constituent atoms.