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K. Palotás, B. Lazarovits, L. Szunyogh, P. Weinberger:
"Ab initio study of the electric transport in gold nanocontacts containing single impurities";
Physical Review B, 70 (2004), 134421-1 - 134421-9.

(Received 18 March 2004; revised manuscript received 24 June 2004; published 28 October 2004)
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) semiinfinite
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.
DOI: 10.1103/PhysRevB.70.134421 PACS number(s): 75.75.1a, 73.20.Hb, 73.63.Rt, 73.40.Jn

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