Ab initio calculations of transport properties of atomic bridges by the recursion-transfer-matrix method

We present an efficient self-consistent method for approaching quantum transport through atomic-scale structures. Using the recursion-transfer-matrix (RTM) method with a separable form of nonlocal pseudopotentials, scattering waves propagating between metallic electrodes through nano-bridged structures are efficiently calculated on the basis of the density-functional formalism. We performed calculations with this method of the conductance of Al atomic wires with various kinds of single atoms mixed at the contact to one electrode. We found that the transport properties are considerably affected by the bonding nature of the atom at the contact. The conductance is largely determined by the atomic species at the contact and does not change much as the length of the atomic wire increases.