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http://hdl.handle.net/2445/154534
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DC Field | Value | Language |
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dc.contributor.author | Martín Rodríguez, Alejandro | - |
dc.contributor.author | Aravena Ponce, Daniel Alejandro | - |
dc.contributor.author | Ruiz Sabín, Eliseo | - |
dc.date.accessioned | 2020-03-31T15:34:58Z | - |
dc.date.available | 2020-03-31T15:34:58Z | - |
dc.date.issued | 2016-07-15 | - |
dc.identifier.issn | 1432-881X | - |
dc.identifier.uri | http://hdl.handle.net/2445/154534 | - |
dc.description.abstract | 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). | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | Springer Verlag | - |
dc.relation.isformatof | Versió postprint del document publicat a: https://doi.org/10.1007/s00214-016-1941-6 | - |
dc.relation.ispartof | Theoretical Chemistry Accounts, 2016, vol. 135, num. 8 | - |
dc.relation.uri | https://doi.org/10.1007/s00214-016-1941-6 | - |
dc.rights | (c) Springer Verlag, 2016 | - |
dc.source | Articles publicats en revistes (Química Inorgànica i Orgànica) | - |
dc.subject.classification | Teoria del funcional de densitat | - |
dc.subject.classification | Magnetoresistència | - |
dc.subject.classification | Spin (Física nuclear) | - |
dc.subject.other | Density functionals | - |
dc.subject.other | Magnetoresistance | - |
dc.subject.other | Nuclear spin | - |
dc.title | DFT approaches to transport calculations in magnetic single-molecule devices | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 667002 | - |
dc.date.updated | 2020-03-31T15:34:59Z | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Química Inorgànica i Orgànica) |
Files in This Item:
File | Description | Size | Format | |
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667002.pdf | 6.17 MB | Adobe PDF | View/Open |
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