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

Detalhes bibliográficos
Autor(a) principal: Novaes,Frederico D.
Data de Publicação: 2006
Outros Autores: Silva,Antônio J. R. da, Fazzio,A.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Brazilian Journal of Physics
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332006000500039
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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spelling Density functional theory method for non-equilibrium charge transport calculations: TRANSAMPACharge TransportDensity Functional TheoryNon-Equilibrium Green's FunctionWe 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.Sociedade Brasileira de Física2006-09-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332006000500039Brazilian Journal of Physics v.36 n.3a 2006reponame:Brazilian Journal of Physicsinstname:Sociedade Brasileira de Física (SBF)instacron:SBF10.1590/S0103-97332006000500039info:eu-repo/semantics/openAccessNovaes,Frederico D.Silva,Antônio J. R. daFazzio,A.eng2006-10-16T00:00:00Zoai:scielo:S0103-97332006000500039Revistahttp://www.sbfisica.org.br/v1/home/index.php/pt/ONGhttps://old.scielo.br/oai/scielo-oai.phpsbfisica@sbfisica.org.br||sbfisica@sbfisica.org.br1678-44480103-9733opendoar:2006-10-16T00:00Brazilian Journal of Physics - Sociedade Brasileira de Física (SBF)false
dc.title.none.fl_str_mv Density functional theory method for non-equilibrium charge transport calculations: TRANSAMPA
title Density functional theory method for non-equilibrium charge transport calculations: TRANSAMPA
spellingShingle Density functional theory method for non-equilibrium charge transport calculations: TRANSAMPA
Novaes,Frederico D.
Charge Transport
Density Functional Theory
Non-Equilibrium Green's Function
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
author Novaes,Frederico D.
author_facet Novaes,Frederico D.
Silva,Antônio J. R. da
Fazzio,A.
author_role author
author2 Silva,Antônio J. R. da
Fazzio,A.
author2_role author
author
dc.contributor.author.fl_str_mv Novaes,Frederico D.
Silva,Antônio J. R. da
Fazzio,A.
dc.subject.por.fl_str_mv Charge Transport
Density Functional Theory
Non-Equilibrium Green's Function
topic Charge Transport
Density Functional Theory
Non-Equilibrium Green's Function
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.
publishDate 2006
dc.date.none.fl_str_mv 2006-09-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332006000500039
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332006000500039
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S0103-97332006000500039
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv text/html
dc.publisher.none.fl_str_mv Sociedade Brasileira de Física
publisher.none.fl_str_mv Sociedade Brasileira de Física
dc.source.none.fl_str_mv Brazilian Journal of Physics v.36 n.3a 2006
reponame:Brazilian Journal of Physics
instname:Sociedade Brasileira de Física (SBF)
instacron:SBF
instname_str Sociedade Brasileira de Física (SBF)
instacron_str SBF
institution SBF
reponame_str Brazilian Journal of Physics
collection Brazilian Journal of Physics
repository.name.fl_str_mv Brazilian Journal of Physics - Sociedade Brasileira de Física (SBF)
repository.mail.fl_str_mv sbfisica@sbfisica.org.br||sbfisica@sbfisica.org.br
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