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

doi:10.1103/PhysRevResearch.1.033131

Title: Origins versus fingerprints of the Jahn-Teller effect in $d$ -electron $A B X_{3}$ perovskites

Authors:: Varignon, Julien; Bibes, Manuel; Zunger, Alex

Publication Date:: 2019-11-26

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

OSTI Identifier:: 1575832

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

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

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.

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                    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.

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                    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.

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@article{osti_1575832,

  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}

}

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Orbital Order and Possible Superconductivity in ${LaNiO}_{3} / {LaMO}_{3}$ Superlattices
journal, January 2008

Bond disproportionation, charge self-regulation, and ligand holes in $s − p$ and in $d$ -electron ${A B X}_{3}$ perovskites by density functional theory
journal, August 2018

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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