Abstract
Self-consistent non-empirical calculations of the band structures of higher stage graphite intercalation compounds up to the 6-th stage were performed by the local density functional formalism. It was clarified that the charge distribution along the c-axis is extremely inhomogeneous, and that the orbital contribution to magnetic susceptibility, which is paramagnetic, reaches a maximum at about stage 6 in the case of f=1.0. Finally, the stage dependence of the total energy was determined.
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