Temperature Dependent Electron-Phonon Scattering and Electron Mobility in SrTiO_3 Perovskite from First Principles

Abstract

Structural phase transitions and soft phonon modes pose a longstanding challenge to computing electron-phonon (e-ph) interactions in strongly anharmonic crystals. Here we develop a first-principles approach to compute e-ph scattering and charge transport in materials with anharmonic lattice dynamics. Our approach employs renormalized phonons to compute the temperature-dependent e-ph coupling for all phonon modes, including the soft modes associated with ferroelectricity and phase transitions. We show that the electron mobility in cubic SrTiO_3 is controlled by scattering with longitudinal optical phonons at room temperature and with ferroelectric soft phonons below 200~K. Our calculations can accurately predict the temperature dependence of the electron mobility between 150−300~K, and reveal the origin of the T^(−3) dependence of the electron mobility in SrTiO_3. Our approach enables first-principles calculations of e-ph interactions and charge transport in broad classes of crystals with phase transitions and strongly anharmonic phonons.