First-principles study of the mobility ofSrTiO3

Abstract

We investigate the electronic and vibrational spectra of ${\mathrm{SrTiO}}_{3}$, as well as the coupling between them, using first-principles calculations. We compute electron-phonon scattering rates for the three lowest-energy conduction bands and use Boltzmann transport theory to calculate the room-temperature mobility of ${\mathrm{SrTiO}}_{3}$. The results agree with experiment and highlight the strong impact of longitudinal optical phonon scattering. Our analysis provides important insights into the key factors that determine room-temperature mobility, such as the number of conduction bands and the nature and frequencies of longitudinal phonons. Such insights provide routes to engineering materials with enhanced mobilities.