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Title: Predicting charge transport in the presence of polarons: The beyond-quasiparticle regime in SrTiO 3

Abstract

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, 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 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 SrTiO 3, and provides a broadly applicable method for predicting charge transport in materials with strong e–ph interactions and polarons.

Authors:
 [1];  [1]
  1. California Inst. of Technology (CalTech), Pasadena, CA (United States). Dept. of Applied Physics and Materials Science
Publication Date:
Research Org.:
California Inst. of Technology (CalTech), Pasadena, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1576674
Alternate Identifier(s):
OSTI ID: 1576515
Grant/Contract Number:  
SC0004993; AC02-05CH11231
Resource Type:
Published Article
Journal Name:
Physical Review Research (Online)
Additional Journal Information:
Journal Name: Physical Review Research (Online); Journal Volume: 1; Journal Issue: 3; Journal ID: ISSN 2643-1564
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Zhou, Jin -Jian, and Bernardi, Marco. Predicting charge transport in the presence of polarons: The beyond-quasiparticle regime in SrTiO3. United States: N. p., 2019. Web. doi:10.1103/PhysRevResearch.1.033138.
Zhou, Jin -Jian, & Bernardi, Marco. Predicting charge transport in the presence of polarons: The beyond-quasiparticle regime in SrTiO3. United States. doi:10.1103/PhysRevResearch.1.033138.
Zhou, Jin -Jian, and Bernardi, Marco. Mon . "Predicting charge transport in the presence of polarons: The beyond-quasiparticle regime in SrTiO3". United States. doi:10.1103/PhysRevResearch.1.033138.
@article{osti_1576674,
title = {Predicting charge transport in the presence of polarons: The beyond-quasiparticle regime in SrTiO3},
author = {Zhou, Jin -Jian and Bernardi, Marco},
abstractNote = {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.},
doi = {10.1103/PhysRevResearch.1.033138},
journal = {Physical Review Research (Online)},
number = 3,
volume = 1,
place = {United States},
year = {2019},
month = {12}
}

Journal Article:
Free Publicly Available Full Text
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DOI: 10.1103/PhysRevResearch.1.033138

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