Magnetic, Optical and Conduction Properties of Transition Metal Nanowires

Three-strands helical shell structures of M19 (M=Fe, Co, and Ni) nanowires (NWs) are obtained by means of the molecular dynamics (MD) method. The magnetic, optical and electrical transport properties of NWs are investigated. The electronic transport properties of optimized NWs sandwiched between two gold electrodes are investigated using non-equilibrium Green´s function (NEGF) formalism. The DOS, transmission functions (T-E), current-voltage (I-V) characteristics, and conductance spectra (G-V) were analyzed in detail. The optical properties of NWs were studied using density functional theory (DFT) calculations. The variation curves of reflectivity R(ω), absorption I(ω), refractive index n(ω), dielectric function ε (ω), conductivity δ (ω) and Loss function L(ω) as the frequency were discussed. The magnetic properties were investigated within non-spin-polarized (NSP) and spin-polarized (SP) ab initio calculation. The density of states (DOS) and electron density difference were also obtained. The calculations indicate that the Co19 NWs have potential to develop electronic, optical and spin-polarized transport nanodevice.