Electronic state calculation of PbTe thermoelectric material group using DV-X /spl alpha/ method

Abstract

The electronic structure of PbTe type IV-VI semiconductors having halite structure was calculated by discrete variation X/spl alpha/ (DV-X /spl alpha/) molecular orbital method, assuming the Hartree-Fock-Slater approximation. A Pb/sub 13/M/sub 14/ (M=S, Se, Te) cluster model was used for calculation. The wave functions of all electrons in the cluster, bond overlap population between Pb and M atom by Mulliken's population analysis, density of states and difference charge density were calculated. By comparing calculated parameters and properties, it can be qualitatively explained that the bond overlap population and net charge is related to some properties.