Ab initio vibrations in nonequilibrium nanowires

Details Ab initio vibrations in nonequilibrium nanowires Ab initio vibrations in nonequilibrium nanowires

2010-04-08

arxiv.org/abs/1004.1312v1

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

16 pages, to appear in Progress in Nonequilibrium Green's Functions IV (PNGF4), Eds. M. Bonitz and K. Baltzer, Glasgow, August

Scientific paper

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 in the bulk contacts. Both approaches are based on a combination of density-functional theory, and nonequilibrium Green's functions.

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