Electron-Phonon Scattering in the Presence of Soft Modes and Electron Mobility in 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 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.
- Authors:
-
- 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)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1544156
- Alternate Identifier(s):
- OSTI ID: 1484066
- Grant/Contract Number:
- SC0004993; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Letters
- Additional Journal Information:
- Journal Volume: 121; Journal Issue: 22; Journal ID: ISSN 0031-9007
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS
Citation Formats
Zhou, Jin-Jian, Hellman, Olle, and Bernardi, Marco. Electron-Phonon Scattering in the Presence of Soft Modes and Electron Mobility in SrTiO3 Perovskite from First Principles. United States: N. p., 2018.
Web. doi:10.1103/PhysRevLett.121.226603.
Zhou, Jin-Jian, Hellman, Olle, & Bernardi, Marco. Electron-Phonon Scattering in the Presence of Soft Modes and Electron Mobility in SrTiO3 Perovskite from First Principles. United States. https://doi.org/10.1103/PhysRevLett.121.226603
Zhou, Jin-Jian, Hellman, Olle, and Bernardi, Marco. Fri .
"Electron-Phonon Scattering in the Presence of Soft Modes and Electron Mobility in SrTiO3 Perovskite from First Principles". United States. https://doi.org/10.1103/PhysRevLett.121.226603. https://www.osti.gov/servlets/purl/1544156.
@article{osti_1544156,
title = {Electron-Phonon Scattering in the Presence of Soft Modes and Electron Mobility in SrTiO3 Perovskite from First Principles},
author = {Zhou, Jin-Jian and Hellman, Olle and Bernardi, Marco},
abstractNote = {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.},
doi = {10.1103/PhysRevLett.121.226603},
journal = {Physical Review Letters},
number = 22,
volume = 121,
place = {United States},
year = {Fri Nov 30 00:00:00 EST 2018},
month = {Fri Nov 30 00:00:00 EST 2018}
}
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