Abstract
We herein present a first-principles formulation of the Green-Kubo method that allows the accurate assessment of the phonon thermal conductivity of solid semiconductors and insulators in equilibrium ab initio molecular dynamics calculations. Using the virial for the nuclei, we propose a unique ab initio definition of the heat flux. Accurate size and time convergence are achieved within moderate computational effort by a robust, asymptotically exact extrapolation scheme. We demonstrate the capabilities of the technique by investigating the thermal conductivity of extreme high and low heat conducting materials, namely, Si (diamond structure) and tetragonal .
- Received 30 May 2016
DOI:https://doi.org/10.1103/PhysRevLett.118.175901
Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article’s title, journal citation, and DOI.
Published by the American Physical Society