Estrutura eletrônica do grafite.

Abstract

The electronic and structural properties of graphite had been determined in the density functional approximation, using the full-potential linearized and augmented plane wave method. In this work we calculate the electronic structure of graphite and showed the properties like density of states and electronics, as well as the band structure and electric field gradient in the sites of graphite. Our lattice parameters agree very well with experimental data and another theoretical works in the literature. The density of states and the band structure show that graphite is a semimetal. In the electronic density we can see the covalent bond between carbon atoms and none Bond between planes of graphite. The electric Field gradient shows the asymmetry on charge distribution around nucleus.