Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids
At a Glance
Section titled “At a Glance”| Metadata | Details |
|---|---|
| Publication Date | 2017-04-28 |
| Journal | Physical Review Letters |
| Authors | Christian Carbogno, Rampi Ramprasad, Matthias Scheffler |
| Institutions | Fritz Haber Institute of the Max Planck Society, University of California, Santa Barbara |
| Citations | 124 |
Abstract
Section titled “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 ZrO_{2}.
Tech Support
Section titled “Tech Support”Original Source
Section titled “Original Source”References
Section titled “References”- 1976 - Solid State Physics