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Published November 30, 2018 | Supplemental Material + Published + Accepted Version
Journal Article Open

Electron-Phonon Scattering in the Presence of Soft Modes and Electron Mobility in SrTiO_3 Perovskite from First Principles


Structural phase transitions and soft phonon modes pose a long-standing 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 in SrTiO_3 between 150–300 K, and reveal the microscopic origin of its roughly T^(−3) trend. 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

© 2018 American Physical Society. (Received 14 June 2018; published 30 November 2018) 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 code development, and Grant No. CAREER-1750613, which provided for theory and method development. This work was partially supported by the Air Force Office of Scientific Research through Young Investigator Program Grant No. FA9550-18-1-0280. O. H. acknowledges 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.

Attached Files

Published - PhysRevLett.121.226603.pdf

Accepted Version - 1806.05775

Supplemental Material - SI_for_review.pdf

Supplemental Material - supplemental_material.pdf


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August 19, 2023
October 19, 2023