Publicação
Density functional theory method for non-equilibrium charge transport calculations: TRANSAMPA
| 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. |
|---|---|
| Autores principais: | Novaes,Frederico D. |
| Outros Autores: | Silva,Antônio J. R. da; Fazzio,A. |
| Assunto: | Charge Transport Density Functional Theory Non-Equilibrium Green's Function |
| Ano: | 2006 |
| País: | Brasil |
| Tipo de documento: | artigo |
| Tipo de acesso: | acesso aberto |
| Instituição associada: | IBICT |
| Idioma: | inglês |
| Origem: | Oasisbr |
| 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. |
|---|
Atividades financiadas
Não foram encontrados projetos financiados.