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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:
;
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 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. 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 SrTiO 3". 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 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 (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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Works referenced in this record:

Electrons in lattice fields
journal, July 1954


Tailoring the nature and strength of electron–phonon interactions in the SrTiO3(001) 2D electron liquid
journal, April 2016

  • Wang, Z.; McKeown Walker, S.; Tamai, A.
  • Nature Materials, Vol. 15, Issue 8
  • DOI: 10.1038/nmat4623

Observation of a two-dimensional liquid of Fröhlich polarons at the bare SrTiO3 surface
journal, October 2015

  • Chen, Chaoyu; Avila, José; Frantzeskakis, Emmanouil
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms9585

High-temperature carrier transport in n-type epitaxial GaAs
journal, February 1980


Universality of the Mott–Ioffe–Regel limit in metals
journal, September 2004


An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
journal, August 2014

  • Mostofi, Arash A.; Yates, Jonathan R.; Pizzi, Giovanni
  • Computer Physics Communications, Vol. 185, Issue 8
  • DOI: 10.1016/j.cpc.2014.05.003

The Transient Localization Scenario for Charge Transport in Crystalline Organic Materials
journal, January 2016

  • Fratini, Simone; Mayou, Didier; Ciuchi, Sergio
  • Advanced Functional Materials, Vol. 26, Issue 14
  • DOI: 10.1002/adfm.201502386

Fröhlich polaron and bipolaron: recent developments
journal, May 2009


QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

Electron Scattering in Perovskite-Oxide Ferroelectric Semiconductors
journal, April 1969


First-principles dynamics of electrons and phonons*
journal, November 2016


First-principles study of electron and hole mobilities of Si and GaAs
journal, January 2018


Mobility of Holstein Polaron at Finite Temperature: An Unbiased Approach
journal, April 2015


Phonon Driven Floquet Matter
journal, January 2018


Metallicity and Superconductivity in Doped Strontium Titanate
journal, March 2019


Optimized norm-conserving Vanderbilt pseudopotentials
journal, August 2013


Cumulant Green's function calculations of plasmon satellites in bulk sodium: Influence of screening and the crystal environment
journal, January 2018


La-doped SrTiO 3 films with large cryogenic thermoelectric power factors
journal, May 2013

  • Cain, Tyler A.; Kajdos, Adam P.; Stemmer, Susanne
  • Applied Physics Letters, Vol. 102, Issue 18
  • DOI: 10.1063/1.4804182

Wannier interpolation of the electron-phonon matrix elements in polar semiconductors: Polar-optical coupling in GaAs
journal, August 2015


Electron self-energy and generalized Drude formula for infrared conductivity of metals
journal, August 2015


Fröhlich Electron-Phonon Vertex from First Principles
journal, October 2015


Lead halide perovskites: Crystal-liquid duality, phonon glass electron crystals, and large polaron formation
journal, October 2017

  • Miyata, Kiyoshi; Atallah, Timothy L.; Zhu, X. -Y.
  • Science Advances, Vol. 3, Issue 10
  • DOI: 10.1126/sciadv.1701469

Finite Temperature Green’s Function Approach for Excited State and Thermodynamic Properties of Cool to Warm Dense Matter
journal, October 2017


The end points in the dispersion of Holstein polarons
journal, November 2010


Electron-Phonon Interaction and Charge Carrier Mass Enhancement in SrTiO 3
journal, June 2008


Studies of polaron motion
journal, November 1959


Hall Mobility in SrTi O 3
journal, September 1967


First-principles mode-by-mode analysis for electron-phonon scattering channels and mean free path spectra in GaAs
journal, February 2017


Ab initio electron mobility and polar phonon scattering in GaAs
journal, November 2016


Universal T-linear resistivity and Planckian dissipation in overdoped cuprates
journal, November 2018


Charge transport in organic molecular semiconductors from first principles: The bandlike hole mobility in a naphthalene crystal
journal, March 2018


Polaron Mobility in the “Beyond Quasiparticles” Regime
journal, August 2019


Angle-resolved photoemission studies of the cuprate superconductors
journal, April 2003

  • Damascelli, Andrea; Hussain, Zahid; Shen, Zhi-Xun
  • Reviews of Modern Physics, Vol. 75, Issue 2
  • DOI: 10.1103/RevModPhys.75.473

On correlation effects in electron spectroscopies and the GW approximation
journal, October 1999


The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
journal, May 2018


Phonons and related crystal properties from density-functional perturbation theory
journal, July 2001

  • Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea
  • Reviews of Modern Physics, Vol. 73, Issue 2
  • DOI: 10.1103/RevModPhys.73.515

Electron-Phonon Scattering in the Presence of Soft Modes and Electron Mobility in SrTiO 3 Perovskite from First Principles
journal, November 2018


Tunable Polaronic Conduction in Anatase TiO 2
journal, May 2013


Colloquium : Saturation of electrical resistivity
journal, October 2003


Similarity of Scattering Rates in Metals Showing T-Linear Resistivity
journal, February 2013


Diagrammatic quantum Monte Carlo study of the Fröhlich polaron
journal, September 2000


Theory of universal incoherent metallic transport
journal, December 2014


Electron–soft phonon scattering in n -type SrTi O 3
journal, November 2016


Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008


Intrinsic Mobility Limiting Mechanisms in Lanthanum-Doped Strontium Titanate
journal, May 2014


Lattice dynamics of anharmonic solids from first principles
journal, November 2011


Superconductivity in Bad Metals
journal, April 1995


Evidence for ubiquitous strong electron–phonon coupling in high-temperature superconductors
journal, August 2001

  • Lanzara, A.; Bogdanov, P. V.; Zhou, X. J.
  • Nature, Vol. 412, Issue 6846
  • DOI: 10.1038/35087518

Cumulant expansion of the retarded one-electron Green function
journal, August 2014


Electrodynamics of correlated electron materials
journal, June 2011

  • Basov, D. N.; Averitt, Richard D.; van der Marel, Dirk
  • Reviews of Modern Physics, Vol. 83, Issue 2
  • DOI: 10.1103/RevModPhys.83.471

Many-body large polaron optical conductivity in SrTi 1 x Nb x O 3
journal, March 2010


Electron-phonon interaction using Wannier functions
journal, October 2007


Metallicity without quasi-particles in room-temperature strontium titanate
journal, July 2017


Shining Light on Transition-Metal Oxides: Unveiling the Hidden Fermi Liquid
journal, December 2014


Electrical Properties of n -Type Epitaxial GaAs at High Temperatures
journal, September 1972


Polaronic metal state at the LaAlO3/SrTiO3 interface
journal, January 2016

  • Cancellieri, C.; Mishchenko, A. S.; Aschauer, U.
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms10386

Limitations to the room temperature mobility of two- and three-dimensional electron liquids in SrTiO 3
journal, February 2015

  • Mikheev, Evgeny; Himmetoglu, Burak; Kajdos, Adam P.
  • Applied Physics Letters, Vol. 106, Issue 6
  • DOI: 10.1063/1.4907888

Ab initio electronic relaxation times and transport in noble metals
journal, October 2016


Green’s Function of a Dressed Particle
journal, July 2006