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Published July 5, 2018 | Submitted
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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.

Additional Information

This work was supported by the Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub, supported through the Office of Science of the U.S. Department of Energy under Award No. de-sc0004993. M.B. acknowledges support by the National Science Foundation under Grant No. ACI-1642443, which provided for basic theory and electron-phonon code development. O.H. acknowledge support from the EFRI-2DARE program of the National Science Foundation, Award No. 1433467. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.

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Created:
August 19, 2023
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October 18, 2023