Ab initio study of the electric transport in gold nanocontacts containing single impurities -: art. no. 134421

By employing a real-space formulation of the Kubo-Greenwood equation based on a Green's function embedding technique combined with the fully relativistic spin-polarized Korringa-Kohn-Rostoker method a detailed investigation of the electrical transport through atomic-scaled contacts between two Au(001) semi-infinite systems is presented. Following a careful numerical test of the method the conductance of Au nanocontacts with different geometries is calculated and, in turn, correlated with the thickness of the constriction. Particular emphasis is paid to the influence of transition metal impurities (Pd, Fe, and Co) placed on various positions near the center of a particular contact. We found that the conductance is very sensitive to the position of the magnetic impurities and that the mechanism for the occurring relative changes can mainly be attributed to the impurities' minority d-band inducing resonant line shapes in the s-like density of states at the center of the contact.