Calculo de Parámetros Electrónicos Para el Grafito Bernal
AUTOR(ES)
Villaquirán, Claudia, Gómez, Marisol, Luiggi, Ney
FONTE
Materials Research
DATA DE PUBLICAÇÃO
2002-06
RESUMO
Using ab-initio calculation, we have computed different electronic parameters associated with the transport coefficients of graphite Bernal. Software CRYSTAL¹ was used with a Pople standard STO- 21G* basis set. Different hamiltonians were tested, choosing a restricted Hartree-Fock one, because it generated the best qualitative results. All graphites studied present a valence bandwidth near 0.60 a.u., in agreement with the literature. In hexagonal Bernal graphite the splitting of the valence P band was accentuated, and E F = -0.00140 a.u. The surface Fermi is located around the HKH edge of the first Brillouin zone. In general such surfaces present a central electron orbit of maximal size in the plane, which diminish in size when the z component of the vector moves in KH direction. Integrating on the surface Fermi calculates the time relaxation parallel and the time relaxation perpendicular and finally we evaluate the parallel and perpendicular resistivity.
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