Conductance of Ni nanocontacts within first-principle approach

Abstract Electronic structure and conductance of atomic-size Ni contacts are calculated using a real-space tight-binding LMTO method and recursion technique within the frame work of density functional theory. The Landauer–Buttiker approach is used to calculate the conductance. The spin-dependent conductance as a function of energy shows ballistic bulk-like behavior. It decreases appreciably on considering the structural relaxation in the nanocontact region which indicates the significant effect of the interatomic distance on the conductance.