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

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Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
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Grant/Contract Number:  
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
American Physical Society
Country of Publication:
United States

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.
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.
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.
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}

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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