We present a procedure to determine transmission eigenchannels for coherent phonon transport in nanoscale devices using the framework of nonequilibrium Green's functions. We illustrate our procedure by analyzing a one-dimensional chain, where all steps can be carried out analytically. More importantly, we show how the procedure can be combined with ab initio calculations to provide a better understanding of phonon heat transport in realistic atomic-scale junctions. In particular, we study the phonon eigenchannels in a gold metallic atomic-size contact and different single-molecule junctions based on molecules such as an alkane chain, C60, and a brominated benzene-diamine, where in this latter case destructive phonon interference effects take place.
@article{arxiv.1801.10379,
title = {Transmission eigenchannels for coherent phonon transport},
author = {J. C. Klöckner and J. C. Cuevas and F. Pauly},
journal= {arXiv preprint arXiv:1801.10379},
year = {2018}
}