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Transmission eigenchannels for coherent phonon transport

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, a brominated benzene-diamine, where destructive phonon interference effects take place, and a C₆₀ junction.

J. C. Klöckner, J. C. Cuevas, and F. Pauly
Phys. Rev. B 97, 155432 (2018)
DOI: 10.1103/PhysRevB.97.155432