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DFT approaches to transport calculations in magnetic single-molecule devices
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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).
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MARTÍN RODRÍGUEZ, Alejandro, ARAVENA PONCE, Daniel alejandro, RUIZ SABÍN, Eliseo. DFT approaches to transport calculations in magnetic single-molecule devices. _Theoretical Chemistry Accounts_. 2016. Vol. 135, núm. 8. [consulta: 25 de febrer de 2026]. ISSN: 1432-881X. [Disponible a: https://hdl.handle.net/2445/154534]