Publication
Density functional theory method for non-equilibrium charge transport calculations: TRANSAMPA
| Summary: | 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. |
|---|---|
| Main Authors: | Novaes,Frederico D. |
| Other Authors: | Silva,Antônio J. R. da; Fazzio,A. |
| Subject: | Charge Transport Density Functional Theory Non-Equilibrium Green's Function |
| Year: | 2006 |
| Country: | Brazil |
| Document type: | article |
| Access type: | open access |
| Associated institution: | IBICT |
| Language: | English |
| Origin: | Oasisbr |
| Summary: | 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. |
|---|
Funded activities
No funded projects found.