Predicting charge transport in the presence of polarons: The beyond-quasiparticle regime in SrTiO3

Abstract

In materials with strong electron-phonon (e-ph) interactions, the electrons carry a phonon cloud during their motion, forming quasiparticles known as polarons. Predicting charge transport and its temperature dependence in the polaron regime remains an open challenge. Here, we present first-principles calculations of charge transport in a prototypical material with large polarons, SrTiO3. Using a cumulant diagram-resummation technique that can capture the strong e-ph interactions, our calculations can accurately predict the experimental electron mobility in SrTiO3 between 150-300 K. They further reveal that for increasing temperature the charge transport mechanism transitions from bandlike conduction, in which the scattering of renormalized quasiparticles is dominant, to a beyond-quasiparticle transport regime governed by incoherent contributions due to the interactions between the electrons and their phonon cloud. Our work reveals long-sought microscopic details of charge transport in SrTiO3, and provides a broadly applicable method for predicting charge transport in materials with strong e-ph interactions and polarons.