Modeling of inelastic transport in one-dimensional metallic atomic wires

TL;DR

This paper presents a NEGF-based method for modeling inelastic electron transport in atomic wires, capturing key physics of vibrational effects in nano-scale conductors.

Contribution

It introduces a numerical iterative scheme to solve coupled Green's functions for inelastic transport, applied to a simple atomic gold wire model.

Findings

Method effectively captures inelastic effects in atomic wires

Numerical implementation demonstrates convergence and physical accuracy

Model reproduces essential physics of vibrational electron interactions

Abstract

Inelastic effects in electron transport through nano-sized devices are addressed with a method based on nonequilibrium Green's functions (NEGF) and perturbation theory to infinite order in the electron-vibration coupling. We discuss the numerical implementation which involves an iterative scheme to solve a set of coupled non-linear equations for the electronic Green's functions and the self-energies due to vibrations. To illustrate our method, we apply it to a one-dimensional single-orbital tight-binding description of the conducting electrons in atomic gold wires, and show that this simple model is able to capture most of the essential physics.