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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
Spin (Física nuclear)
Density functionals
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:
It is part of: Theoretical Chemistry Accounts, 2016, vol. 135, num. 8
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ISSN: 1432-881X
Appears in Collections:Articles publicats en revistes (Química Inorgànica i Orgànica)

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