1ST-PRINCIPLES STUDY OF THE STACKING EFFECT ON THE ELECTRONIC-PROPERTIES OF GRAPHITE(S)

In this paper, we present a thorough ab initio study of different forms of graphite. The interplanar distance and the electronic properties of different stackings of graphene sheets (simple hexagonal {AAA...}, hexagonal {ABAB...} and rhombohedral {ABC...} graphites) have been studied in the framework of the density functional theory. The valence charge densities and the densities of states of these three graphitic structures are presented and compared, as well as their respective band structures. As graphite possesses a semimetallic behavior, the overlap between conduction and valence bands has been investigated in function of the stacking. Ab initio results are related to experimental data obtained for natural graphite. Tight-binding Fermi surfaces are also presented in order to discuss the sensitive electronic behavior of graphite near the Fermi level.