Coupled electron-phonon transport from first principles

The development of predictive theoretical descriptions of coupled charge and heat conduction in solids is essential to our fundamental understanding of the underlying microscopic processes controlling the transport phenomena. Here, we discuss our first principles theoretical/computational approach to exploring the regime in crystalline materials where the mutual interactions between electrons and phonons dominate thermoelectric transport behavior. Calculations are performed using the elphbolt code [1]. Results for selected materials will be presented.

[1] Protik, N. H., Li, C., Pruneda, M., Broido, D. and Ordejón, P., 2021. elphbolt: An ab initio solver for the coupled electron-phonon Boltzmann transport equations. arXiv preprint arXiv:2109.08547.