Physics – Condensed Matter – Materials Science
Scientific paper
2004-03-10
Phys. Rev. B 70, 134421 (2004)
Physics
Condensed Matter
Materials Science
14 pages, ReVTeX + 10 figures (Encapsulated Postscript), submitted to PRB
Scientific paper
10.1103/PhysRevB.70.134421
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. In particular, for a contact formed by a linear chain of Au atoms a conductance near 1 $G_{0}$ is obtained. The influence of transition metal impurities (Pd, Fe and Co) placed on various positions near the center of a particular contact is also studied. 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 DOS at the center of the contact.
Lazarovits Bence
Palotás Krisztián
Szunyogh László
Weinberger Peter
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