Electron-Phonon Scattering in the Presence of Soft Modes and Electron Mobility in SrTiO3 Perovskite from First Principles

Zhou, Jin-Jian; Hellman, Olle; Bernardi, Marco

doi:10.1103/PhysRevLett.121.226603

Title: Electron-Phonon Scattering in the Presence of Soft Modes and Electron Mobility in ${SrTiO}_{3}$ Perovskite from First Principles

Journal Article · 29 November 2018 · Physical Review Letters

DOI: https://doi.org/10.1103/PhysRevLett.121.226603 · OSTI ID:1544156

Zhou, Jin-Jian ^[1]; Hellman, Olle ^[2]; Bernardi, Marco ^[1]

California Inst. of Technology (CalTech), Pasadena, CA (United States)
California Inst. of Technology (CalTech), Pasadena, CA (United States); Boston College, Chestnut Hill, MA (United States)

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 SrTiO₃ 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 SrTiO₃ 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.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-05CH11231; SC0004993

OSTI ID:: 1544156

Journal Information:: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 22 Vol. 121; ISSN 0031-9007; ISSN PRLTAO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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