Ab initio approach to the ballistic transport through single atoms -: art. no. 045428

We present a systematic study of the ballistic electron conductance through sp and 3d transition-metal atoms attached to copper and palladium crystalline electrodes. We employ the ab initio-screened Korringa-Kohn-Rostoker Green's function method to calculate the electronic structure of nanocontacts while the ballistic transmission and conductance eigenchannels were obtained by means of the Kubo approach as formulated by Baranger and Stone. We demonstrate that the conductance of the systems is mainly determined by the electronic properties of the atom bridging the macroscopic leads. We classify the conducting eigenchannels according to the atomic orbitals of the contact atom and the irreducible representations of the symmetry point group of the system that leads to the microscopic understanding of the conductance. We show that if impurity resonances in the density of states of the contact atom appear at the Fermi energy, additional channels of appropriate symmetry could open. On the other hand, the transmission of the existing channels could be blocked by impurity scattering.