Density functional theory method for non-equilibrium charge transport calculations: TRANSAMPA
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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| Main Authors: | , , |
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| Format: | Digital revista |
| Language: | English |
| Published: |
Sociedade Brasileira de Física
2006
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| Online Access: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332006000500039 |
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