Theoretical study of energy-band structure of intercalation compounds

Abstract

A method is introduced for computing the self-consistent electronic structure of $M{R}_{x}$ intercalation compounds in which $M$ molecules and $R$ molecules constitute two periodic layers. The use of orbital symmetry together with the Green-function formalism allows us to simplify the calculation of the Hartree-Fock energy. The band structure of $S{C}_{8}$ compounds ($S$ is an alkali atom) is calculated using the tight-binding approximations.