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

Zhou, Jin-Jian and Hellman, Olle and Bernardi, Marco (2018) Electron-Phonon Scattering in the Presence of Soft Modes and Electron Mobility in SrTiO_3 Perovskite from First Principles. Physical Review Letters, 121 (22). Art. No. 226603. ISSN 0031-9007. https://resolver.caltech.edu/CaltechAUTHORS:20181130-125158827

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Abstract

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.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1103/physrevlett.121.226603DOIArticle
https://arxiv.org/abs/1806.05775arXivDiscussion Paper
https://journals.aps.org/prl/supplemental/10.1103/PhysRevLett.121.226603/supplemental_material.pdfPublisherSupporting Information
https://journals.aps.org/prl/supplemental/10.1103/PhysRevLett.121.226603/SI_for_review.pdfPublisherSupporting Information
ORCID:
AuthorORCID
Zhou, Jin-Jian0000-0002-1182-9186
Hellman, Olle0000-0002-3453-2975
Bernardi, Marco0000-0001-7289-9666
Alternate Title:Electron-Phonon Scattering in the Presence of Soft Modes and Electron Mobility in SrTiO3 Perovskite from First Principles
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.
Group:JCAP
Funders:
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0004993
NSFACI-1642443
NSFDMR-1750613
Air Force Office of Scientific Research (AFOSR)FA9550-18-1-0280
NSFEFMA-1433467
Department of Energy (DOE)DE-AC02-05CH11231
Issue or Number:22
Record Number:CaltechAUTHORS:20181130-125158827
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20181130-125158827
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:91368
Collection:CaltechAUTHORS
Deposited By: George Porter
Deposited On:03 Dec 2018 15:42
Last Modified:31 Oct 2019 23:44

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