Comment on ``First-principles treatments of electron transport properties for nanoscale junctions''

We have studied the electrical conductivity of two-dimensional nanowire networks. An analytical evaluation of the contribution of tunneling to their electrical conductivity suggests that it is proportional to the square of the wire concentration. Using computer simulation, three kinds of resistance were taken into account, viz., (i) the resistance of the wires, (ii) the wire---wire junction resistance, and (iii) the tunnel resistance between wires. We found that the percolati...

Networks of nanowires and nanosheets are important for many applications in printed electronics. However, the network conductivity and mobility are usually limited by the inter-particle junction resistance, a property that is challenging to minimise because it is difficult to measure. Here, we develop a simple model for conduction in networks of 1D or 2D nanomaterials, which allows us to extract junction and nanoparticle resistances from particle-size-dependent D.C. resistivi...

The evolution of electron conductance in the presence of inelastic effects is studied as an atomic gold contact is formed evolving from a low-conductance regime (tunneling) to a high-conductance regime (contact). In order to characterize each regime, we perform density functional theory (DFT) calculations to study the geometric and electronic structures, together with the strength of the atomic bonds and the associated vibrational frequencies. The conductance is calculated by...

We study the resistivity scaling in nanometer-sized metallic wires due to surface roughness and grain-boundaries, currently the main cause of electron scattering in nanoscaled interconnects. The resistivity has been obtained with the Boltzmann transport equation, adopting the relaxation time approximation (RTA) of the distribution function and the effective mass approximation for the conducting electrons. The relaxation times are calculated exactly, using Fermi's golden rule,...

In their Comment, Greer et al (i) put us in charge of a pretended wrong claim, which we never made in Phys.~Rev.~B {\bf 78}, 115315 (2008), where we criticized a method (DG)proposed by two of them, (ii) incorrectly claim that the DG method can reproduce the conductance quantum $g_0$, but (iii) to deduce $g_0$ for a toy model, they carry out calculations within the standard Landauer method, which has nothing to do with the DG's. We present results for their model obtained with...

Mohanty and Webb [Phys. Rev. Lett. 88, 146601 (2002), cond-mat/0204298] claim that their data on conductance fluctuations in gold wires contradict the one-parameter scaling. We show that flaws in extracting values of the cumulants (irreducible moments) <<g^n>> of the conductance distribution (for n=3,4) invalidate all the conclusions made there. The actual values of the cumulants determined by us from the published raw data contained in Ref. [Phys. Rev. Lett. 88, 146601 (2002...

Transport properties of molecular junctions are notoriously expensive to calculate with ab initio methods, primarily due to the semi-infinite electrodes. This has led to the introduction of different approximation schemes for the electrodes. For the most popular metals used in experiments, such as gold, the wide-band limit (WBL) is a particularly efficient choice. In this paper we investigate the performance of different WBL schemes relative to more sophisticated approaches i...

The unusual structural stability of gold nanowires at large separations of gold atoms is explained from first-principles quantum mechanical calculations. We show that undetected light atoms, in particular hydrogen, stabilize the experimentally observed structures, which would be unstable in pure gold wires. The enhanced cohesion is due to the partial charge transfer from gold to the light atoms. This finding should resolve a long-standing controversy between theoretical predi...

We review recent results on electronic and thermal transport in two different quasi one-dimensional systems: Silicon nanowires (SiNW) and atomic gold chains. For SiNW's we compute the ballistic electronic and thermal transport properties on equal footing, allowing us to make quantitative predictions for the thermoelectric properties, while for the atomic gold chains we evaluate microscopically the damping of the vibrations, due to the coupling of the chain atoms to the modes ...

Molecular dynamics computer simulations which employ the embedded-atom potential show that nanowires of gold exist as multishelled structures. We simulate double-walled gold nanowires and calculate the capacitance of a finite nanometer-size cylindrical capacitor. For the sizes for which multishelled nanowires appear in simulations we find the capacitances below one attofarad.