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Temperature Dependent Electron-Phonon Scattering and Electron Mobility in SrTiO_3 Perovskite from First Principles

Zhou, Jin-Jian and Hellman, Olle and Bernardi, Marco (2018) Temperature Dependent Electron-Phonon Scattering and Electron Mobility in SrTiO_3 Perovskite from First Principles. . (Unpublished) http://resolver.caltech.edu/CaltechAUTHORS:20180703-140325969

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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.


Item Type:Report or Paper (Discussion Paper)
Related URLs:
URLURL TypeDescription
http://arxiv.org/abs/1806.05775arXivDiscussion Paper
ORCID:
AuthorORCID
Zhou, Jin-Jian0000-0002-1182-9186
Hellman, Olle0000-0002-3453-2975
Bernardi, Marco0000-0001-7289-9666
Alternate Title:Temperature Dependent Electron-Phonon Scattering and Electron Mobility in SrTiO3 Perovskite from First Principles
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.
Group:JCAP
Funders:
Funding AgencyGrant Number
Joint Center for Artificial Photosynthesis (JCAP)UNSPECIFIED
Department of Energy (DOE)DE-SC0004993
NSFACI-1642443
NSFEFMA-1433467
Department of Energy (DOE)DE-AC02-05CH11231
Record Number:CaltechAUTHORS:20180703-140325969
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20180703-140325969
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:87538
Collection:CaltechAUTHORS
Deposited By: George Porter
Deposited On:05 Jul 2018 14:05
Last Modified:25 Mar 2019 23:04

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