Atomistic Calculations of Heat Transport in a Silicon Crystal

Abstract

We have performed atomistic calculations of phonon transport properties. The dynamical matrix is obtained from ab initio calculations, and phonon transport properties are analyzed by the nonequilibrium Green's function method. As an example of the applications of the method, we present the temperature dependence of heat transport properties and the phonon lifetime due to phonon-phonon scatterings by the anharmonic terms of interatomic forces for a silicon crystal. [DOI: 10.1380/ejssnt.2014.154]