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

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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Bibliographic Details
Main Authors: Novaes,Frederico D., Silva,Antônio J. R. da, Fazzio,A.
Format: Digital revista
Language:English
Published: Sociedade Brasileira de Física 2006
Online Access:http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332006000500039
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spelling oai:scielo:S0103-973320060005000392006-10-16Density functional theory method for non-equilibrium charge transport calculations: TRANSAMPANovaes,Frederico D.Silva,Antônio J. R. daFazzio,A. Charge Transport Density Functional Theory Non-Equilibrium Green's Function 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.info:eu-repo/semantics/openAccessSociedade Brasileira de FísicaBrazilian Journal of Physics v.36 n.3a 20062006-09-01info:eu-repo/semantics/articletext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332006000500039en10.1590/S0103-97332006000500039
institution SCIELO
collection OJS
country Brasil
countrycode BR
component Revista
access En linea
databasecode rev-scielo-br
tag revista
region America del Sur
libraryname SciELO
language English
format Digital
author Novaes,Frederico D.
Silva,Antônio J. R. da
Fazzio,A.
spellingShingle Novaes,Frederico D.
Silva,Antônio J. R. da
Fazzio,A.
Density functional theory method for non-equilibrium charge transport calculations: TRANSAMPA
author_facet Novaes,Frederico D.
Silva,Antônio J. R. da
Fazzio,A.
author_sort Novaes,Frederico D.
title Density functional theory method for non-equilibrium charge transport calculations: TRANSAMPA
title_short Density functional theory method for non-equilibrium charge transport calculations: TRANSAMPA
title_full Density functional theory method for non-equilibrium charge transport calculations: TRANSAMPA
title_fullStr Density functional theory method for non-equilibrium charge transport calculations: TRANSAMPA
title_full_unstemmed Density functional theory method for non-equilibrium charge transport calculations: TRANSAMPA
title_sort density functional theory method for non-equilibrium charge transport calculations: transampa
description 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.
publisher Sociedade Brasileira de Física
publishDate 2006
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332006000500039
work_keys_str_mv AT novaesfredericod densityfunctionaltheorymethodfornonequilibriumchargetransportcalculationstransampa
AT silvaantoniojrda densityfunctionaltheorymethodfornonequilibriumchargetransportcalculationstransampa
AT fazzioa densityfunctionaltheorymethodfornonequilibriumchargetransportcalculationstransampa
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