Inelastic scattering and local heating in atomic gold wires

TL;DR

This paper introduces a first-principles method to analyze inelastic scattering and local heating in atomic gold wires, providing insights into conductance behavior and phonon effects that align with experimental observations.

Contribution

The authors develop a computational approach integrating inelastic scattering into density-functional theory for molecular electronics, applied to gold wires under strain.

Findings

Quantitative agreement with experimental conductance data

Identification of mode selectivity in inelastic scattering

Signatures of phonon heating in atomic wires

Abstract

We present a method for including inelastic scattering in a first-principles density-functional computational scheme for molecular electronics. As an application, we study two geometries of four-atom gold wires corresponding to two different values of strain, and present results for nonlinear differential conductance vs. device bias. Our theory is in quantitative agreement with experimental results, and explains the experimentally observed mode selectivity. We also identify the signatures of phonon heating.