Density functional theory method for non-equilibrium charge transport calculations: TRANSAMPA

AUTOR(ES)

Novaes, Frederico D., Silva, Antônio J. R. da, Fazzio, A.

FONTE

Brazilian Journal of Physics

DATA DE PUBLICAÇÃO

2006-09

RESUMO

We describe a procedure to calculate charge transport properties across a nanosystem. This scheme is based on a Green's Function formalism to treat a non-equilibrium problem, coupled to the Density Functional Theory to describe the electronic structure. As an illustration, we perform calculations for the charge transport across a (5,5) carbon nanotube with a vacancy.

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