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http://hdl.handle.net/2445/154534
Title: | DFT approaches to transport calculations in magnetic single-molecule devices |
Author: | Martín Rodríguez, Alejandro Aravena Ponce, Daniel Alejandro Ruiz Sabín, Eliseo |
Keywords: | Teoria del funcional de densitat Magnetoresistència Spin (Física nuclear) Density functionals Magnetoresistance Nuclear spin |
Issue Date: | 15-Jul-2016 |
Publisher: | Springer Verlag |
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). |
Note: | Versió postprint del document publicat a: https://doi.org/10.1007/s00214-016-1941-6 |
It is part of: | Theoretical Chemistry Accounts, 2016, vol. 135, num. 8 |
URI: | http://hdl.handle.net/2445/154534 |
Related resource: | https://doi.org/10.1007/s00214-016-1941-6 |
ISSN: | 1432-881X |
Appears in Collections: | Articles publicats en revistes (Química Inorgànica i Orgànica) |
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667002.pdf | 6.17 MB | Adobe PDF | View/Open |
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