Band Structures and Charge Distributions along the c-Axis of Higher Stage Graphite Intercalation Compounds

Abstract

Self-consistent non-empirical calculations of band structures of higher stage graphite intercalation compounds have been performed up to the 6-th stage by using the numerical-basis-set LCAO method. The calculations are carried out for a thin film of n contiguous graphite layers bounded by two ionized intercalant layers. From these calculations, the charge distribution along the c -axis and the stage dependence of the Fermi-level density of states are determined. It is clarified that the c -axis charge distribution is extremely inhomogeneous and that the effect of the σ bands is essentially important in determining the charge distribution along the c -axis. The measured stage dependence of the orbital contribution in the total magnetic susceptibility of alkali-metal compounds is discussed on the basis of the calculated results of the c -axis charge distribution.