Ab-initio study of the electric transport in gold nanocontacts

TL;DR

This paper uses advanced ab-initio computational methods to analyze electrical conductance in gold nanocontacts, revealing how atomic structure and impurities influence transport properties.

Contribution

It introduces a detailed ab-initio approach combining Green's function embedding and relativistic KKR methods to study quantum transport in gold nanocontacts.

Findings

Conductance near 1 G0 for linear gold atom chains.

Conductance is highly sensitive to impurity position.

Impurities' minority d-bands cause resonant effects in conductance.

Abstract

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.