Development of first-principles calculation program for electron-conduction properties of nanostructures

点击翻译按钮获取中文摘要

Recently, the unique phenomena of ballistic electron transport through nanoscale junctions such as quantized conductance have been observed experimentally and theoretically. Future research on transport properties can be expected to lead to new discoveries of nanoscience and novel fabrications of electronic devices. In this study, we have developed first-principles computational program for electron conduction through nanostructures suspended between semi-infinite electrode using Wannier like functions. We have also found interesting result using newly developed program : Multishell helical gold nanowires (HGNs) suspended between semi-infinite electrodes are found to exhibit peculiar electron-conduction properties. Our results that the numbers of conduction channels in the HGNs and their conductances are smaller than those expected from a single-atom row nanowire verify the recent experiment. In addition, we obtained a more striking result that, in the cases of thin HGNs, distinct magnetic fields are induced by the electronic current helically flowing around the shells. This finding indicates that the HGNs can be good candidates for nanometer-scale solenoids.