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 form s 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 stu died in the framework of the density functional theory. The valence ch arge densities and the densities of states of these three graphitic st ructures 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 functio n of the stacking. Ab initio results are related to experimental data obtained for natural graphite. Tight-binding Fermi surfaces are also p resented in order to discuss the sensitive electronic behavior of grap hite near the Fermi level.