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 |
| _version_ | 1871511886562852864 |
|---|---|
| author | Novaes,Frederico D. |
| author2 | Silva,Antônio J. R. da Fazzio,A. |
| author2_role | author author |
| author_facet | Novaes,Frederico D. Silva,Antônio J. R. da Fazzio,A. |
| author_role | author |
| country_str | BR |
| creators_json_txt | [{\"Person.name\":\"Novaes,Frederico D.\"},{\"Person.name\":\"Silva,Antônio J. R. da\"},{\"Person.name\":\"Fazzio,A.\"}] |
| datacite.creators.creator.creatorName.fl_str_mv | Novaes,Frederico D. Silva,Antônio J. R. da Fazzio,A. |
| datacite.rights.fl_str_mv | http://purl.org/coar/access_right/c_abf2 |
| datacite.subjects.subject.fl_str_mv | Charge Transport Density Functional Theory Non-Equilibrium Green's Function |
| datacite.titles.title.fl_str_mv | Density functional theory method for non-equilibrium charge transport calculations: TRANSAMPA |
| dc.creator.none.fl_str_mv | Novaes,Frederico D. Silva,Antônio J. R. da Fazzio,A. |
| dc.format.none.fl_str_mv | text/html |
| dc.identifier.none.fl_str_mv | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332006000500039 |
| dc.language.none.fl_str_mv | eng |
| dc.publisher.none.fl_str_mv | Sociedade Brasileira de Física |
| dc.rights.none.fl_str_mv | http://purl.org/coar/access_right/c_abf2 |
| 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 |
| dc.subject.none.fl_str_mv | Charge Transport Density Functional Theory Non-Equilibrium Green's Function |
| dc.title.fl_str_mv | Density functional theory method for non-equilibrium charge transport calculations: TRANSAMPA |
| dc.type.none.fl_str_mv | http://purl.org/coar/resource_type/c_6501 |
| 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. |
| dirty | 0 |
| eu_rights_str_mv | openAccess |
| format | article |
| id | oasisbr_f766ef69864c465bbdd7dcd2ed00a21b |
| identifier.url.fl_str_mv | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332006000500039 |
| inst_facet_str | urn:organizationAcronym:oasisbr{{{_:::_}}}IBICT |
| instacron_str | OASISBR |
| institution | IBICT |
| instname_str | IBICT |
| language | eng |
| network_acronym_str | oasisbr |
| network_name_str | Oasisbr |
| oai_identifier_str | oai:scielo:S0103-97332006000500039 |
| organization_str_mv | urn:organizationAcronym:oasisbr |
| person_str_mv | Novaes,Frederico D. Silva,Antônio J. R. da Fazzio,A. |
| publishDate | 2006 |
| publisher.none.fl_str_mv | Sociedade Brasileira de Física |
| repo_facet_str | urn:repositoryAcronym:oasisbr{{{_:::_}}}Oasisbr |
| reponame_str | Oasisbr |
| repository_id_str | urn:repositoryAcronym:oasisbr |
| service_str_mv | urn:repositoryAcronym:oasisbr |
| spelling | Density functional theory method for non-equilibrium charge transport calculations: TRANSAMPANovaes,Frederico D.Silva,Antônio J. R. daFazzio,A.Charge TransportDensity Functional TheoryNon-Equilibrium Green's Functionopen accesshttp://purl.org/coar/access_right/c_abf2http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332006000500039URLhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332006000500039URLHasVersion2006-09-01We 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.engtext/htmlSociedade Brasileira de FísicaBrazilian Journal of Physics v.36 n.3a 2006reponame:Brazilian Journal of Physicsinstname:Sociedade Brasileira de Física (SBF)instacron:SBFjournal articlehttp://purl.org/coar/resource_type/c_6501literatureVoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85 |
| 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 |
| status | SINGLETON |
| status_str | VoR |
| subject.fl_str_mv | Charge Transport Density Functional Theory Non-Equilibrium Green's Function |
| title | 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_short | Density functional theory method for non-equilibrium charge transport calculations: TRANSAMPA |
| title_sort | Density functional theory method for non-equilibrium charge transport calculations: TRANSAMPA |
| topic | Charge Transport Density Functional Theory Non-Equilibrium Green's Function |
| topic_facet | Charge Transport Density Functional Theory Non-Equilibrium Green's Function |
| url | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332006000500039 |
| visible | 1 |
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