Predicting charge transport in the presence of polarons: The beyond-quasiparticle regime in
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, 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.
- Authors:
- Publication Date:
- Research Org.:
- California Institute of Technology (CalTech), Pasadena, CA (United States). Joint Center for Artificial Photosynthesis (JCAP)
- 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
- Additional Journal Information:
- Journal Name: Physical Review Research 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 SrTiO 3. 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 SrTiO 3. United States. https://doi.org/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 SrTiO 3". United States. https://doi.org/10.1103/PhysRevResearch.1.033138.
@article{osti_1576674,
title = {Predicting charge transport in the presence of polarons: The beyond-quasiparticle regime in SrTiO 3},
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},
number = 3,
volume = 1,
place = {United States},
year = {Mon Dec 02 00:00:00 EST 2019},
month = {Mon Dec 02 00:00:00 EST 2019}
}
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https://doi.org/10.1103/PhysRevResearch.1.033138
https://doi.org/10.1103/PhysRevResearch.1.033138
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FIG. 1: (a) Combined spectral functions Ank(ω) for the three lowest conduction bands in cubic SrTiO3, for $k$ along the $\Gamma$-X and $\Gamma$-M Brillouin zone directions at 110 K. (b) The energy-momentum dispersion of the QP peaks of the spectral function, shown at 110 K and 300 K, compared withmore »
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