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Unveiling the Origin of Charge Transport in SrTiO_3 Beyond the Quasiparticle Regime

Zhou, Jin-Jian and Bernardi, Marco (2019) Unveiling the Origin of Charge Transport in SrTiO_3 Beyond the Quasiparticle Regime. . (Unpublished)

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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. Charge transport and its temperature dependence in the polaron regime remain poorly understood. Here, we present first-principles calculations of charge transport in a prototypical material with large polarons, SrTiO_3. Using a cumulant diagram-resummation technique that can capture the strong e-ph interactions, our calculations can accurately predict the experimental electron mobility in SrTiO_3 between 150−300 K. They further reveal that for increasing temperature the charge transport mechanism transitions from band-like conduction, in which the scattering of renormalized quasiparticles is dominant, to an incoherent transport regime governed by dynamical interactions between the electrons and their phonon cloud. Our work reveals long-sought microscopic details of charge transport in SrTiO_3, and provides a broadly applicable method for predicting charge transport in materials with strong e-ph interactions and polarons.

Item Type:Report or Paper (Discussion Paper)
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URLURL TypeDescription Paper
Zhou, Jin-Jian0000-0002-1182-9186
Bernardi, Marco0000-0001-7289-9666
Alternate Title:Unveiling the Origin of Charge Transport in SrTiO3 Beyond the Quasiparticle Regime
Additional Information: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. DESC0004993. 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
Record Number:CaltechAUTHORS:20190513-123336733
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:95435
Deposited By: Tony Diaz
Deposited On:13 May 2019 19:40
Last Modified:31 Oct 2019 23:48

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