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

Title: Cooperative Couplings between Octahedral Rotations and Ferroelectricity in Perovskites and Related Materials

Authors:
; ; ; ; ;
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1436824
Grant/Contract Number:  
SC0002220
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Name: Physical Review Letters Journal Volume: 120 Journal Issue: 19; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Gu, Teng, Scarbrough, Timothy, Yang, Yurong, Íñiguez, Jorge, Bellaiche, L., and Xiang, H. J. Cooperative Couplings between Octahedral Rotations and Ferroelectricity in Perovskites and Related Materials. United States: N. p., 2018. Web. doi:10.1103/PhysRevLett.120.197602.
Gu, Teng, Scarbrough, Timothy, Yang, Yurong, Íñiguez, Jorge, Bellaiche, L., & Xiang, H. J. Cooperative Couplings between Octahedral Rotations and Ferroelectricity in Perovskites and Related Materials. United States. doi:10.1103/PhysRevLett.120.197602.
Gu, Teng, Scarbrough, Timothy, Yang, Yurong, Íñiguez, Jorge, Bellaiche, L., and Xiang, H. J. Thu . "Cooperative Couplings between Octahedral Rotations and Ferroelectricity in Perovskites and Related Materials". United States. doi:10.1103/PhysRevLett.120.197602.
@article{osti_1436824,
title = {Cooperative Couplings between Octahedral Rotations and Ferroelectricity in Perovskites and Related Materials},
author = {Gu, Teng and Scarbrough, Timothy and Yang, Yurong and Íñiguez, Jorge and Bellaiche, L. and Xiang, H. J.},
abstractNote = {},
doi = {10.1103/PhysRevLett.120.197602},
journal = {Physical Review Letters},
number = 19,
volume = 120,
place = {United States},
year = {2018},
month = {5}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1103/PhysRevLett.120.197602

Citation Metrics:
Cited by: 4 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

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

First-principles theory of structural phase transitions for perovskites: Competing instabilities
journal, February 1998


Synthesis, Direct Formation under High Pressure, Structure, and Electronic Properties of LiNbO 3 -type Oxide PbZnO 3
journal, November 2015


Projector augmented-wave method
journal, December 1994


Competition and cooperation between antiferrodistortive and ferroelectric instabilities in the model perovskite SrTiO 3
journal, March 2014


Phase Diagram of Pb ( Zr , Ti ) O 3 Solid Solutions from First Principles
journal, October 2006


Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976


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


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Effect of Epitaxial Strain on the Spontaneous Polarization of Thin Film Ferroelectrics
journal, December 2005


Non- d 0 Mn-driven ferroelectricity in antiferromagnetic BaMnO 3
journal, May 2009

  • Rondinelli, James M.; Eidelson, Aaron S.; Spaldin, Nicola A.
  • Physical Review B, Vol. 79, Issue 20
  • DOI: 10.1103/PhysRevB.79.205119

Competing Structural Instabilities in Cubic Perovskites
journal, March 1995


Strain-induced isosymmetric phase transition in BiFeO 3
journal, February 2010


Exchange Monte Carlo Method and Application to Spin Glass Simulations
journal, June 1996

  • Hukushima, Koji; Nemoto, Koji
  • Journal of the Physical Society of Japan, Vol. 65, Issue 6
  • DOI: 10.1143/JPSJ.65.1604

Origin of ferroelectricity in perovskite oxides
journal, July 1992


Heteroepitaxial Ferroelectric ZnSnO 3 Thin Film
journal, June 2009

  • Son, Jong Yeog; Lee, Geunhee; Jo, Moon-Ho
  • Journal of the American Chemical Society, Vol. 131, Issue 24
  • DOI: 10.1021/ja903133n

Theory of polarization of crystalline solids
journal, January 1993


Macroscopic polarization in crystalline dielectrics: the geometric phase approach
journal, July 1994


Anomalous properties of hexagonal rare-earth ferrites from first principles
journal, May 2014


LiNbO 3 -Type InFeO 3 : Room-Temperature Polar Magnet without Second-Order Jahn–Teller Active Ions
journal, September 2016


Predicting a Ferrimagnetic Phase of Zn 2 FeOsO 6 with Strong Magnetoelectric Coupling
journal, April 2015


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


BiFeO 3 Films under Tensile Epitaxial Strain from First Principles
journal, June 2011


First-principles study of barium titanate under hydrostatic pressure
journal, November 2006


A ferroelectric-like structural transition in a metal
journal, September 2013

  • Shi, Youguo; Guo, Yanfeng; Wang, Xia
  • Nature Materials, Vol. 12, Issue 11
  • DOI: 10.1038/nmat3754

First-Principles Studies on Novel Polar Oxide ZnSnO3; Pressure-Induced Phase Transition and Electric Properties
journal, May 2010

  • Nakayama, Masanobu; Nogami, Masayuki; Yoshida, Masashi
  • Advanced Materials, Vol. 22, Issue 23
  • DOI: 10.1002/adma.200903432

First-Principles Determination of the Soft Mode in Cubic ZrO 2
journal, May 1997


Universal collaborative couplings between oxygen-octahedral rotations and antiferroelectric distortions in perovskites
journal, July 2013


Important Generalization Concerning the Role of Competing Forces in Displacive Phase Transitions
journal, December 1975


A Polar Oxide ZnSnO 3 with a LiNbO 3 -Type Structure
journal, May 2008

  • Inaguma, Yoshiyuki; Yoshida, Masashi; Katsumata, Tetsuhiro
  • Journal of the American Chemical Society, Vol. 130, Issue 21
  • DOI: 10.1021/ja801843v

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO 3
journal, September 1995


Pressure and strain effects of hexagonal rare-earth manganites: a first-principles study
journal, February 2016


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


Polar and Magnetic Mn 2 FeMO 6 (M=Nb, Ta) with LiNbO 3 -type Structure: High-Pressure Synthesis
journal, June 2013

  • Li, Man-Rong; Walker, David; Retuerto, Maria
  • Angewandte Chemie International Edition, Vol. 52, Issue 32
  • DOI: 10.1002/anie.201302775

First-principles model potentials for lattice-dynamical studies: general methodology and example of application to ferroic perovskite oxides
journal, July 2013

  • Wojdeł, Jacek C.; Hermet, Patrick; Ljungberg, Mathias P.
  • Journal of Physics: Condensed Matter, Vol. 25, Issue 30
  • DOI: 10.1088/0953-8984/25/30/305401

Inhomogeneous Electron Gas
journal, November 1964


Electric polarization as a bulk quantity and its relation to surface charge
journal, August 1993


First-principles study of structural and vibrational properties of SrZrO 3
journal, February 2012


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


Lattice Dynamics and Phase Transitions of Strontium Titanate
journal, May 1964


The classification of tilted octahedra in perovskites
journal, November 1972

  • Glazer, A. M.
  • Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 28, Issue 11
  • DOI: 10.1107/S0567740872007976

Designing Polar and Magnetic Oxides: Zn 2 FeTaO 6 - in Search of Multiferroics
journal, June 2014

  • Li, Man-Rong; Stephens, Peter W.; Retuerto, Maria
  • Journal of the American Chemical Society, Vol. 136, Issue 24
  • DOI: 10.1021/ja502774v

Finite-Temperature Properties of Pb ( Zr 1 x Ti x ) O 3 Alloys from First Principles
journal, June 2000


A Polar Corundum Oxide Displaying Weak Ferromagnetism at Room Temperature
journal, February 2012

  • Li, Man-Rong; Adem, Umut; McMitchell, Sean R. C.
  • Journal of the American Chemical Society, Vol. 134, Issue 8
  • DOI: 10.1021/ja208395z

Room-Temperature Polar Ferromagnet ScFeO 3 Transformed from a High-Pressure Orthorhombic Perovskite Phase
journal, October 2014

  • Kawamoto, Takahiro; Fujita, Koji; Yamada, Ikuya
  • Journal of the American Chemical Society, Vol. 136, Issue 43
  • DOI: 10.1021/ja507958z

A new LiNbO 3 -type polar oxide with closed-shell cations: ZnPbO 3
journal, September 2015

  • Yu, Runze; Hojo, Hajime; Mizoguchi, Teruyasu
  • Journal of Applied Physics, Vol. 118, Issue 9
  • DOI: 10.1063/1.4930034

First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures
journal, October 2008


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

Synthesis, Structural Transformation, Thermal Stability, Valence State, and Magnetic and Electronic Properties of PbNiO 3 with Perovskite- and LiNbO 3 -Type Structures
journal, October 2011

  • Inaguma, Yoshiyuki; Tanaka, Kie; Tsuchiya, Takeshi
  • Journal of the American Chemical Society, Vol. 133, Issue 42
  • DOI: 10.1021/ja206247j