Martín Rodríguez, AlejandroAravena Ponce, Daniel AlejandroRuiz Sabín, Eliseo2020-03-312020-03-312016-07-151432-881Xhttps://hdl.handle.net/2445/154534Electron 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).application/pdfeng(c) Springer Verlag, 2016Teoria del funcional de densitatMagnetoresistènciaSpin (Física nuclear)Density functionalsMagnetoresistanceNuclear spininfo:eu-repo/semantics/article6670022020-03-31info:eu-repo/semantics/openAccess