May 9, 2017

New NOMAD Publication


Researchers at the Fritz Haber Institute of the Max Planck Society have published Ab initio Green-Kubo Approach for the Thermal Conductivity of Solids (C. Carbogno, R. Ramprasad and M. Scheffler, Phys. Rev. Lett. 118, 175901).

Posted by: kylie

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
ZrO2.

You can read the full publication here.