| Abstract Scope |
Within the last 10 years, it has been possible to compute phonon-phonon interactions, and therefore the lattice thermal conductivity of bulk materials, using ab initio methods. The interactions between the phonons are obtained from density functional theory and this information is incorporated into the Boltzmann equation to obtain the thermal conductivity. The good accuracy obtained from those calculations allows trying to use them to find new materials using artificial intelligence and to perform multiscale modelling.
Along the same lines, it is now possible to compute electron-phonon interactions from ab initio calculations, and therefore to obtain electronic transport coefficients, such as electrical conductivity and thermopower.
Together those computational approaches allow for an ab initio calculation of the thermoelectric figure of merit. I will show a few examples of such calculations, as well as our recent implementations. |