DFT approaches to transport calculations in magnetic single-molecule devices

摘要: 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 is quite appealing because they can present magnetoresistance effects at room temperature. The employed computational approaches are: (i) self-consistent non-equilibrium Green functions (NEGF) with periodic models that be described as most accurate state-of-art methods, and non-self-consistent NEGF either or non-periodic description (ii iii). analysis transmission spectra obtained methods indicates provide similar qualitative results. To obtain a reasonable agreement experimental data, it mandatory to employ density functionals beyond commonly GGA (i.e., hybrid functionals) include on-site corrections for Coulomb repulsion (GGA+U method).