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Predicting Charge Transport in the Presence of Polarons: The Beyond-Quasiparticle Regime in SrTiO₃

Zhou, Jin-Jian and Bernardi, Marco (2019) Predicting Charge Transport in the Presence of Polarons: The Beyond-Quasiparticle Regime in SrTiO₃. Physical Review Research, 1 (3). Art. No. 033138. ISSN 2643-1564. doi:10.1103/PhysRevResearch.1.033138.

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In materials with strong electron-phonon (e−ph) interactions, the electrons carry a phonon cloud during their motion, forming quasiparticles known as polarons. Predicting charge transport and its temperature dependence in the polaron regime remains an open challenge. Here, we present first-principles calculations of charge transport in a prototypical material with large polarons, SrTiO₃. Using a cumulant diagram-resummation technique that can capture the strong e−ph interactions, our calculations can accurately predict the experimental electron mobility in SrTiO₃ between 150–300 K. They further reveal that for increasing temperature the charge transport mechanism transitions from bandlike conduction, in which the scattering of renormalized quasiparticles is dominant, to a beyond-quasiparticle transport regime governed by incoherent contributions due to the interactions between the electrons and their phonon cloud. Our work reveals long-sought microscopic details of charge transport in SrTiO₃, and provides a broadly applicable method for predicting charge transport in materials with strong e−ph interactions and polarons.

Item Type:Article
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URLURL TypeDescription Paper
Zhou, Jin-Jian0000-0002-1182-9186
Bernardi, Marco0000-0001-7289-9666
Additional Information:© 2019 Published by the American Physical Society. Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article’s title, journal citation, and DOI. Received 26 August 2019; revised manuscript received 17 October 2019; published 2 December 2019. J.-J.Z. has benefited from discussion with N.-E. Lee. 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 the Young Investigator Program, Grant FA9550-18-1-0280. 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.
Funding AgencyGrant Number
Joint Center for Artificial Photosynthesis (JCAP)UNSPECIFIED
Department of Energy (DOE)DE-SC0004993
Air Force Office of Scientific Research (AFOSR)FA9550-18-1-0280
Department of Energy (DOE)DE-AC02-05CH11231
Issue or Number:3
Record Number:CaltechAUTHORS:20191025-161728302
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:99476
Deposited By: Tony Diaz
Deposited On:25 Oct 2019 23:33
Last Modified:16 Nov 2021 17:46

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