Self-Consistent Calculation of the Band Structure of C₈K Including the Charge Transfer Effect

Abstract

The method of the band structure calculation for layer-type materials is presented with use of atomic pseudopotentials and the Madelung-type potential due to the charge transfer. A simple physical model is proposed in order to estimate the amount of charge transfer, which has been a matter of controversy in graphite intercalation compounds. The band structure of C 8 K is calculated self-consistently by the present method and the amount of the charge transfer is determined non-empirically to be 0.6. The obtained band structure is almost the same as that calculated by the tight binding method.