SILVA, José Luciano de Brito.; JAVIER, Luis Alberto Terrazos.
Resumo:
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.