Theoretical investigation on the band structures of several Chevrel-phase compounds

Abstract

The band structures of several Chevrel-phase solid compounds, MO₆X₈, PbMO₆X₈ and TIMo₃X₃(X = S, Se, Te), have been calculated by use of the tight-binding method within the extended Hückel approximation (EHT). The energy bands, the densities of states and the crystal orbital overlap populations of these compounds are discussed. The relationship between the bonding properties and the superconducting transition temperature (T_c) has also been studied qualitatively.