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Title: Origins versus fingerprints of the Jahn-Teller effect in d -electron A B X 3 perovskites

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Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
Grant/Contract Number:  
FG02-13ER46959; SC0010467
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
American Physical Society
Country of Publication:
United States

Citation Formats

Varignon, Julien, Bibes, Manuel, and Zunger, Alex. Origins versus fingerprints of the Jahn-Teller effect in d -electron A B X 3 perovskites. United States: N. p., 2019. Web. doi:10.1103/PhysRevResearch.1.033131.
Varignon, Julien, Bibes, Manuel, & Zunger, Alex. Origins versus fingerprints of the Jahn-Teller effect in d -electron A B X 3 perovskites. United States. doi:10.1103/PhysRevResearch.1.033131.
Varignon, Julien, Bibes, Manuel, and Zunger, Alex. Tue . "Origins versus fingerprints of the Jahn-Teller effect in d -electron A B X 3 perovskites". United States. doi:10.1103/PhysRevResearch.1.033131.
title = {Origins versus fingerprints of the Jahn-Teller effect in d -electron A B X 3 perovskites},
author = {Varignon, Julien and Bibes, Manuel and Zunger, Alex},
abstractNote = {},
doi = {10.1103/PhysRevResearch.1.033131},
journal = {Physical Review Research (Online)},
number = 3,
volume = 1,
place = {United States},
year = {2019},
month = {11}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1103/PhysRevResearch.1.033131

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Works referenced in this record:

Magnetism tailored by mechanical strain engineering in PrVO 3 thin films
journal, June 2019

Antidoping in Insulators and Semiconductors Having Intermediate Bands with Trapped Carriers
journal, March 2019

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 118, Issue 18
  • DOI: 10.1063/1.1564060

Spin-orbital phase diagram of perovskite-type R VO 3 ( R = rare -earth ion or Y)
journal, September 2003

Complete phase diagram of rare-earth nickelates from first-principles
journal, April 2017

  • Varignon, Julien; Grisolia, Mathieu N.; Íñiguez, Jorge
  • npj Quantum Materials, Vol. 2, Issue 1
  • DOI: 10.1038/s41535-017-0024-9

Orbital Order and Possible Superconductivity in LaNiO 3 / LaMO 3 Superlattices
journal, January 2008

From charge- to orbital-ordered metal-insulator transition in alkaline-earth ferrites
journal, August 2018

AMPLIMODES : symmetry-mode analysis on the Bilbao Crystallographic Server
journal, September 2009

  • Orobengoa, Danel; Capillas, Cesar; Aroyo, Mois I.
  • Journal of Applied Crystallography, Vol. 42, Issue 5
  • DOI: 10.1107/S0021889809028064

Raman study of spin and orbital order and excitations in perovskite-type R VO 3 ( R = La , Nd, and Y)
journal, June 2006

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

The Jahn-Teller effect and magnetism: transition metal compounds
journal, April 1982

Electron Doping of Proposed Kagome Quantum Spin Liquid Produces Localized States in the Band Gap
journal, October 2018

The Crystal Structure of KCuF 3
journal, February 1961

  • Okazaki, Atsushi; Suemune, Yasutaka
  • Journal of the Physical Society of Japan, Vol. 16, Issue 2
  • DOI: 10.1143/JPSJ.16.176

Coupling between Spin and Orbital Degrees of Freedom in KCuF 3
journal, February 2002

Mechanism for Orbital Ordering in KCuF 3
journal, December 2008

Computation of correlation-induced atomic displacements and structural transformations in paramagnetic KCuF 3 and LaMnO 3
journal, February 2010

Electric Control of Magnetization and Interplay between Orbital Ordering and Ferroelectricity in a Multiferroic Metal-Organic Framework
journal, May 2011

  • Stroppa, Alessandro; Jain, Prashant; Barone, Paolo
  • Angewandte Chemie International Edition, Vol. 50, Issue 26
  • DOI: 10.1002/anie.201101405

Origin of the orbital and spin ordering in rare-earth titanates
journal, December 2017

Orbital Correlations in the Pseudocubic O and Rhombohedral R Phases of LaMnO 3
journal, May 2005

Structural Relaxation due to Electronic Correlations in the Paramagnetic Insulator KCuF 3
journal, August 2008

Coupling and electrical control of structural, orbital and magnetic orders in perovskites
journal, October 2015

  • Varignon, Julien; Bristowe, Nicholas C.; Bousquet, Eric
  • Scientific Reports, Vol. 5, Issue 1
  • DOI: 10.1038/srep15364

Neutron-diffraction study of the Jahn-Teller transition in stoichiometric LaMnO 3
journal, February 1998

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Temperature-induced magnetization reversal in a YVO3 single crystal
journal, December 1998

  • Ren, Y.; Palstra, T. T. M.; Khomskii, D. I.
  • Nature, Vol. 396, Issue 6710
  • DOI: 10.1038/24802

Competing orbital ordering in R V O 3 compounds: High-resolution x-ray diffraction and thermal expansion
journal, November 2007

An accurate first-principles treatment of doping-dependent electronic structure of high-temperature cuprate superconductors
journal, March 2018

Hybrid Improper Ferroelectricity in a Multiferroic and Magnetoelectric Metal-Organic Framework
journal, February 2013

Mode crystallography of distorted structures
journal, July 2010

  • Perez-Mato, J. M.; Orobengoa, D.; Aroyo, M. I.
  • Acta Crystallographica Section A Foundations of Crystallography, Vol. 66, Issue 5
  • DOI: 10.1107/S0108767310016247

Antiferromagnetic ground state of La 2 CuO 4 : A parameter-free ab initio description
journal, September 2018

Ferroelectric transition in Y Mn O 3 from first principles
journal, September 2005

Occupation matrix control of d- and f-electron localisations using DFT + U
journal, January 2014

  • Allen, Jeremy P.; Watson, Graeme W.
  • Phys. Chem. Chem. Phys., Vol. 16, Issue 39
  • DOI: 10.1039/C4CP01083C

Persistence of Jahn-Teller Distortion up to the Insulator to Metal Transition in LaMnO 3
journal, February 2011

High temperature orbital order melting in KCrF3 perovskite
journal, January 2007

  • Margadonna, Serena; Karotsis, Georgios
  • Journal of Materials Chemistry, Vol. 17, Issue 19
  • DOI: 10.1039/b700487g

Cooperative Dynamic Jahn-Teller Effect. II. Crystal Distortion in Perovskites
journal, March 1971

Orbital ordering, Jahn-Teller distortion, and resonant x-ray scattering in KCuF3
journal, August 2004

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

Improper ferroelectricity in perovskite oxide artificial superlattices
journal, April 2008

  • Bousquet, Eric; Dawber, Matthew; Stucki, Nicolas
  • Nature, Vol. 452, Issue 7188
  • DOI: 10.1038/nature06817

Crystal and magnetic structure of LaTiO 3 : Evidence for nondegenerate t 2 g orbitals
journal, August 2003

Polymorphous band structure model of gapping in the antiferromagnetic and paramagnetic phases of the Mott insulators MnO, FeO, CoO, and NiO
journal, January 2018

Unified band-theoretic description of structural, electronic, and magnetic properties of vanadium dioxide phases
journal, March 2017

Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006

  • Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F.
  • The Journal of Chemical Physics, Vol. 125, Issue 22
  • DOI: 10.1063/1.2404663

Site-Selective Mott Transition in Rare-Earth-Element Nickelates
journal, October 2012

Evidence for Jahn-Teller Distortions at the Antiferromagnetic Transition in L a T i O 3
journal, August 2003

Die Gesetze der Krystallochemie
journal, May 1926

Theory of the silicon vacancy: An Anderson negative- U system
journal, June 1980

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

Strong coupling of Jahn-Teller distortion to oxygen-octahedron rotation and functional properties in epitaxially strained orthorhombic LaMnO 3
journal, November 2013

Revisiting Properties of Ferroelectric and Multiferroic Thin Films under Tensile Strain from First Principles
journal, August 2012

Non-Stoichiometric LaVO3. I. Synthesis and Physical Properties.
journal, January 1998

Cooperative Jahn-Teller Distortion, Phase Transitions, and Weak Ferromagnetism in the KCrF 3 Perovskite
journal, December 2006

  • Margadonna, Serena; Karotsis, Georgios
  • Journal of the American Chemical Society, Vol. 128, Issue 51
  • DOI: 10.1021/ja0669272

Symmetry rules and strain/order-parameter relationships for coupling between octahedral tilting and cooperative Jahn–Teller transitions in ABX 3 perovskites. I. Theory
journal, March 2009

  • Carpenter, Michael A.; Howard, Christopher J.
  • Acta Crystallographica Section B Structural Science, Vol. 65, Issue 2
  • DOI: 10.1107/S0108768109000974

Origin of Jahn-Teller Distortion and Orbital Order in LaMnO 3
journal, February 2010

Jahn-Teller Phenomena in Solids
journal, August 1998

Mott gapping in 3 d A B O 3 perovskites without Mott-Hubbard interelectronic repulsion energy U
journal, July 2019

Electric Field Control of Jahn-Teller Distortions in Bulk Perovskites
journal, February 2016

Structural Aspects of the Crystallographic-Magnetic Transition in LaVO3 around 140 K
journal, October 1993

  • Bordet, P.; Chaillout, C.; Marezio, M.
  • Journal of Solid State Chemistry, Vol. 106, Issue 2
  • DOI: 10.1006/jssc.1993.1285

Origin of band gaps in 3d perovskite oxides
journal, April 2019

Orbital Physics in Transition-Metal Oxides
journal, April 2000

Mechanism of structural phase transitions in KCrF 3
journal, April 2014