Aluminum conducts better than copper at the atomic scale: A first-principles study of metallic atomic wires

摘要

Using a first-principles density functional method, we have studied the electronic structure, electron-phonon coupling, and quantum transport properties of atomic wires of Ag, Al, Au, and Cu. Non-equilibrium Green's function-based transport studies of finite atomic wires suggest that the conductivity of Al atomic wires is higher than that of Ag, Au, and Cu in contrast to the bulk where Al has the lowest conductivity among these systems. This is attributed to the higher number of eigenchannels in Al wires, which becomes the determining factor in the ballistic limit. On the basis of density functional perturbation theory, we find that the electron-phonon coupling constant of the Al atomic wire is lowest among the four metals studied, and more importantly, that the value is reduced by a factor of 50 compared to the bulk.