skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Understanding the lattice thermal conductivity of SrTiO 3 from an ab initio perspective

ORCiD logo; ; ORCiD logo; ORCiD logo
Publication Date:
Sponsoring Org.:
OSTI Identifier:
Grant/Contract Number:  
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Name: Physical Review Materials Journal Volume: 4 Journal Issue: 3; Journal ID: ISSN 2475-9953
American Physical Society
Country of Publication:
United States

Citation Formats

Fumega, Adolfo O., Fu, Yuhao, Pardo, Victor, and Singh, David J. Understanding the lattice thermal conductivity of SrTiO 3 from an ab initio perspective. United States: N. p., 2020. Web. doi:10.1103/PhysRevMaterials.4.033606.
Fumega, Adolfo O., Fu, Yuhao, Pardo, Victor, & Singh, David J. Understanding the lattice thermal conductivity of SrTiO 3 from an ab initio perspective. United States. doi:
Fumega, Adolfo O., Fu, Yuhao, Pardo, Victor, and Singh, David J. Tue . "Understanding the lattice thermal conductivity of SrTiO 3 from an ab initio perspective". United States. doi:
title = {Understanding the lattice thermal conductivity of SrTiO 3 from an ab initio perspective},
author = {Fumega, Adolfo O. and Fu, Yuhao and Pardo, Victor and Singh, David J.},
abstractNote = {},
doi = {10.1103/PhysRevMaterials.4.033606},
journal = {Physical Review Materials},
number = 3,
volume = 4,
place = {United States},
year = {2020},
month = {3}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Save / Share:

Works referenced in this record:

Anomalous zero-point motion in SrTiO 3 :  Results from γ-ray diffraction
journal, August 1999

Room-temperature ferroelectricity in strained SrTiO3
journal, August 2004

  • Haeni, J. H.; Irvin, P.; Chang, W.
  • Nature, Vol. 430, Issue 7001, p. 758-761
  • DOI: 10.1038/nature02773

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

ShengBTE: A solver of the Boltzmann transport equation for phonons
journal, June 2014

  • Li, Wu; Carrete, Jesús; A. Katcho, Nebil
  • Computer Physics Communications, Vol. 185, Issue 6
  • DOI: 10.1016/j.cpc.2014.02.015

Magnetic effects at the interface between non-magnetic oxides
journal, June 2007

  • Brinkman, A.; Huijben, M.; van Zalk, M.
  • Nature Materials, Vol. 6, Issue 7, p. 493-496
  • DOI: 10.1038/nmat1931

Enhanced thermoelectric performance of Nb-doped SrTiO3 by nano-inclusion with low thermal conductivity
journal, December 2013

  • Wang, Ning; Chen, Haijun; He, Hongcai
  • Scientific Reports, Vol. 3, Issue 1
  • DOI: 10.1038/srep03449

Local Structure and Energetics of Pr- and La-Doped SrTiO 3 Grain Boundaries and the Influence on Core–Shell Structure Formation
journal, October 2014

  • Dawson, James A.; Tanaka, Isao
  • The Journal of Physical Chemistry C, Vol. 118, Issue 44
  • DOI: 10.1021/jp508444k

Analysis of the temperature dependence of the thermal conductivity of insulating single crystal oxides
journal, October 2016

  • Langenberg, E.; Ferreiro-Vila, E.; Leborán, V.
  • APL Materials, Vol. 4, Issue 10
  • DOI: 10.1063/1.4966220

Glass-like thermal conductivity in SrTiO 3 thermoelectrics induced by A-site vacancies
journal, January 2014

  • Popuri, S. R.; Scott, A. J. M.; Downie, R. A.
  • RSC Adv., Vol. 4, Issue 64
  • DOI: 10.1039/C4RA06871H

Thermal Transport and Phonon Hydrodynamics in Strontium Titanate
journal, March 2018

Influence of Bi on the thermoelectric properties of SrTiO3-δ
journal, March 2019

Composition and pressure dependence of lattice thermal conductivity of (Mg,Fe)O solid solutions
journal, February 2019

Effect of nanostructure on the thermal conductivity of La-doped SrTiO3 ceramics
journal, February 2014

Optimizing thermal conduction in bulk polycrystalline SrTiO3−δ ceramics via oxygen non-stoichiometry
journal, November 2018

  • Dehkordi, Arash Mehdizadeh; Bhattacharya, Sriparna; Darroudi, Taghi
  • MRS Communications, Vol. 8, Issue 04
  • DOI: 10.1557/mrc.2018.220

From quantum matter to high-temperature superconductivity in copper oxides
journal, February 2015

  • Keimer, B.; Kivelson, S. A.; Norman, M. R.
  • Nature, Vol. 518, Issue 7538
  • DOI: 10.1038/nature14165

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

First-principles study of ferroelectric and antiferrodistortive instabilities in tetragonal SrTiO 3
journal, December 2000

Temperature dependent effective potential method for accurate free energy calculations of solids
journal, March 2013

Soft-mode spectroscopy: Experimental studies of structural phase transitions
journal, January 1974

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Tuning thermal conductivity in homoepitaxial SrTiO 3 films via defects
journal, August 2015

  • Brooks, Charles M.; Wilson, Richard B.; Schäfer, Anna
  • Applied Physics Letters, Vol. 107, Issue 5
  • DOI: 10.1063/1.4927200

Survey of ab initio phonon thermal transport
journal, December 2018

Influence of rotational instability on the polarization structure of SrTiO 3
journal, November 2010

Phonon transport in perovskite SrTiO 3 from first principles
journal, June 2015

  • Feng, Lei; Shiga, Takuma; Shiomi, Junichiro
  • Applied Physics Express, Vol. 8, Issue 7
  • DOI: 10.7567/APEX.8.071501

Inhomogeneous Electron Gas
journal, November 1964

Tuning the thermal conductivity of strontium titanate through annealing treatments
journal, January 2017

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

Boosting Thermoelectric Performance by Controlled Defect Chemistry Engineering in Ta-Substituted Strontium Titanate
journal, July 2015

Giant thermoelectric Seebeck coefficient of a two-dimensional electron gas in SrTiO3
journal, January 2007

  • Ohta, Hiromichi; Kim, SungWng; Mune, Yoriko
  • Nature Materials, Vol. 6, Issue 2
  • DOI: 10.1038/nmat1821

Minimum thermal conductivity in periodically twinned SrTiO3
journal, February 2016

Thermal conductivity reduction in oxygen-deficient strontium titanates
journal, May 2008

  • Yu, Choongho; Scullin, Matthew L.; Huijben, Mark
  • Applied Physics Letters, Vol. 92, Issue 19
  • DOI: 10.1063/1.2930679

A high-mobility electron gas at the LaAlO3/SrTiO3 heterointerface
journal, January 2004

Oxygen vacancies in strained SrTiO 3 thin films: Formation enthalpy and manipulation
journal, April 2017

Scattering of Neutrons by an Anharmonic Crystal
journal, December 1962

Perovskite oxides for visible-light-absorbing ferroelectric and photovoltaic materials
journal, November 2013

  • Grinberg, Ilya; West, D. Vincent; Torres, Maria
  • Nature, Vol. 503, Issue 7477, p. 509-512
  • DOI: 10.1038/nature12622

Superconducting Interfaces Between Insulating Oxides
journal, August 2007

Superconductivity in Semiconducting SrTi O 3
journal, April 1964

Electron Spin Resonance of Fe 3+ in SrTiO 3 with Special Reference to the 110°K Phase Transition
journal, September 1967

  • Unoki, Hiromi; Sakudo, Tunetaro
  • Journal of the Physical Society of Japan, Vol. 23, Issue 3
  • DOI: 10.1143/JPSJ.23.546

Theoretical investigation of lattice thermal conductivity and electrophononic effects in SrTiO 3
journal, April 2019

Phonon calculations in cubic and tetragonal phases of SrTiO 3 : A comparative LCAO and plane-wave study
journal, April 2011

Why Are There So Few Perovskite Ferroelectrics?
journal, May 2013

  • Benedek, Nicole A.; Fennie, Craig J.
  • The Journal of Physical Chemistry C, Vol. 117, Issue 26
  • DOI: 10.1021/jp402046t

Tunable Rashba Spin-Orbit Interaction at Oxide Interfaces
journal, March 2010

Electronic Degeneracy and Intrinsic Magnetic Properties of Epitaxial Nb : SrTiO 3 Thin Films Controlled by Defects
journal, October 2015

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

Anharmonic crystals
journal, January 1968