Electron Mobilities in SrTiO₃ and KTaO₃: Role of Phonon Anharmonicity, Mass Renormalization and Disorder

Accurately predicting carrier mobility in strongly anharmonic solids necessitates a precise characterization of lattice dyndamics as a function of temperature. We achieve consistency with experimental electron mobility data for bulk KTaO₃ and SrTiO₃ above 150 K by refining the Boltzmann transport equations. This refinement includes incorporating temperature-dependent anharmonic phonon eigenfrequencies and eigenmodes into the electron-phonon interaction tensor, while maintaining the derivatives of the Kohn-Sham potential as computed in density functional perturbation theory. Using efficient machine-learned force fields and the stochastic self-consistent harmonic approximation, we accurately compute the dynamical matrices. At room temperature, the calculated mobility for SrTiO₃ exceeds experimental values by an order of magnitude, whereas the overestimation for KTaO₃ is way less pronounced. This discrepancy is explained through the more significant electron mass renormalization near the conduction band bottom due to anharmonic electron-phonon coupling and the presence of local disorder in SrTiO₃.