DFT approaches to transport calculations in magnetic single-molecule devices

Electron transport properties of single-molecule devices based on the [Fe(tzpy)(2)(NCS)(2)] complex placed between two gold electrodes have been explored using three different atomistic DFT methods. This kind of single-molecule devices is quite appealing because they can present magnetoresistance ef...

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Autores: Martín Rodríguez, Alejandro, Aravena Ponce, Daniel Alejandro, Ruiz Sabín, Eliseo
Formato: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2016
País:España
Recursos:Universidad de Barcelona
Repositorio:Dipòsit Digital de la UB
OAI Identifier:oai:diposit.ub.edu:2445/154534
Acesso em linha:https://hdl.handle.net/2445/154534
Access Level:acceso abierto
Palavra-chave:Teoria del funcional de densitat
Magnetoresistència
Spin (Física nuclear)
Density functionals
Magnetoresistance
Nuclear spin
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spelling DFT approaches to transport calculations in magnetic single-molecule devicesMartín Rodríguez, AlejandroAravena Ponce, Daniel AlejandroRuiz Sabín, EliseoTeoria del funcional de densitatMagnetoresistènciaSpin (Física nuclear)Density functionalsMagnetoresistanceNuclear spinElectron transport properties of single-molecule devices based on the [Fe(tzpy)(2)(NCS)(2)] complex placed between two gold electrodes have been explored using three different atomistic DFT methods. This kind of single-molecule devices is quite appealing because they can present magnetoresistance effects at room temperature. The three employed computational approaches are: (i) self-consistent non-equilibrium Green functions (NEGF) with periodic models that can be described as the most accurate between the state-of-art methods, and two non-self-consistent NEGF approaches using either periodic or non-periodic description of the electrodes (ii and iii). The analysis of the transmission spectra obtained with the three methods indicates that they provide similar qualitative results. To obtain a reasonable agreement with the experimental data, it is mandatory to employ density functionals beyond the commonly employed GGA (i.e., hybrid functionals) or to include on-site corrections for the Coulomb repulsion (GGA+U method).Springer Verlag2016info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionapplication/pdfhttps://hdl.handle.net/2445/154534Articles publicats en revistes (Química Inorgànica i Orgànica)reponame:Dipòsit Digital de la UBinstname:Universidad de BarcelonaInglésVersió postprint del document publicat a: https://doi.org/10.1007/s00214-016-1941-6Theoretical Chemistry Accounts, 2016, vol. 135, num. 8https://doi.org/10.1007/s00214-016-1941-6(c) Springer Verlag, 2016info:eu-repo/semantics/openAccessoai:diposit.ub.edu:2445/1545342026-05-27T06:46:51Z
dc.title.none.fl_str_mv DFT approaches to transport calculations in magnetic single-molecule devices
title DFT approaches to transport calculations in magnetic single-molecule devices
spellingShingle DFT approaches to transport calculations in magnetic single-molecule devices
Martín Rodríguez, Alejandro
Teoria del funcional de densitat
Magnetoresistència
Spin (Física nuclear)
Density functionals
Magnetoresistance
Nuclear spin
title_short DFT approaches to transport calculations in magnetic single-molecule devices
title_full DFT approaches to transport calculations in magnetic single-molecule devices
title_fullStr DFT approaches to transport calculations in magnetic single-molecule devices
title_full_unstemmed DFT approaches to transport calculations in magnetic single-molecule devices
title_sort DFT approaches to transport calculations in magnetic single-molecule devices
dc.creator.none.fl_str_mv Martín Rodríguez, Alejandro
Aravena Ponce, Daniel Alejandro
Ruiz Sabín, Eliseo
author Martín Rodríguez, Alejandro
author_facet Martín Rodríguez, Alejandro
Aravena Ponce, Daniel Alejandro
Ruiz Sabín, Eliseo
author_role author
author2 Aravena Ponce, Daniel Alejandro
Ruiz Sabín, Eliseo
author2_role author
author
dc.subject.none.fl_str_mv Teoria del funcional de densitat
Magnetoresistència
Spin (Física nuclear)
Density functionals
Magnetoresistance
Nuclear spin
topic Teoria del funcional de densitat
Magnetoresistència
Spin (Física nuclear)
Density functionals
Magnetoresistance
Nuclear spin
description Electron transport properties of single-molecule devices based on the [Fe(tzpy)(2)(NCS)(2)] complex placed between two gold electrodes have been explored using three different atomistic DFT methods. This kind of single-molecule devices is quite appealing because they can present magnetoresistance effects at room temperature. The three employed computational approaches are: (i) self-consistent non-equilibrium Green functions (NEGF) with periodic models that can be described as the most accurate between the state-of-art methods, and two non-self-consistent NEGF approaches using either periodic or non-periodic description of the electrodes (ii and iii). The analysis of the transmission spectra obtained with the three methods indicates that they provide similar qualitative results. To obtain a reasonable agreement with the experimental data, it is mandatory to employ density functionals beyond the commonly employed GGA (i.e., hybrid functionals) or to include on-site corrections for the Coulomb repulsion (GGA+U method).
publishDate 2016
dc.date.none.fl_str_mv 2016
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/154534
url https://hdl.handle.net/2445/154534
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Versió postprint del document publicat a: https://doi.org/10.1007/s00214-016-1941-6
Theoretical Chemistry Accounts, 2016, vol. 135, num. 8
https://doi.org/10.1007/s00214-016-1941-6
dc.rights.none.fl_str_mv (c) Springer Verlag, 2016
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) Springer Verlag, 2016
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Springer Verlag
publisher.none.fl_str_mv Springer Verlag
dc.source.none.fl_str_mv Articles publicats en revistes (Química Inorgànica i Orgànica)
reponame:Dipòsit Digital de la UB
instname:Universidad de Barcelona
instname_str Universidad de Barcelona
reponame_str Dipòsit Digital de la UB
collection Dipòsit Digital de la UB
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,300719

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