Combined OPW-TB Method for the Band Calculation of Layer-Type Crystals. I. General Formalism and Application to the π Band of Graphite

Abstract

A new method of band calculation suitable for layer-type crystals is presented. In this method the electron motion in a monolayer is treated at first using the two-dimensional OPW's and the layer functions which are defined as to be localized near the layer. Secondly the wave function of the three-dimensional crystal is constructed by the tight binding (TB) method. As an example, the π band structure of graphite is calculated using the simple screened Coulombic model potential. The results reveal the usefulness of this new method and calculated π band structure explains fairly well the various experimental results of graphite.