Momentum-resolved observations of the phonon instability driving geometric improper ferroelectricity in yttrium manganite

Bansal, Dipanshu; Niedziela, Jennifer L.; Sinclair, Ryan; Garlea, V. Ovidiu; Abernathy, Douglas L.; Chi, Songxue; Ren, Yang; Zhou, Haidong; Delaire, Olivier

doi:10.1038/s41467-017-02309-2

Title: Momentum-resolved observations of the phonon instability driving geometric improper ferroelectricity in yttrium manganite

Abstract

Magnetoelectrics offer tantalizing opportunities for devices coupling ferroelectricity and magnetism but remain difficult to realize. Breakthrough strategies could circumvent the mutually exclusive origins of magnetism and ferroelectricity by exploiting the interaction of multiple phonon modes in geometric improper and hybrid improper ferroelectrics. Yet, the proposed instability of a zone-boundary phonon mode, driving the emergence of ferroelectricity via coupling to a polar mode, remains to be directly observed. Here, we provide previously missing evidence for this scenario in the archetypal improper ferroelectric, yttrium manganite, through comprehensive scattering measurements of the atomic structure and phonons, supported with first-principles simulations. Our experiments and theoretical modeling resolve the origin of the unusual temperature dependence of the polarization and rule out a reported double-step ferroelectric transition. These results emphasize the critical role of phonon anharmonicity in rationalizing lattice instabilities in improper ferroelectrics and show that including these effects in simulations could facilitate the design of magnetoelectrics.

Authors:

^[1]; Niedziela, Jennifer L. ^[2]; Sinclair, Ryan ^[3]; Garlea, V. Ovidiu ^[4];

^[4]; Chi, Songxue ^[4]; Ren, Yang ^[5]; Zhou, Haidong ^[3]; Delaire, Olivier ^[1]

Duke Univ., Durham, NC (United States). Dept. of Mechanical Engineering and Materials Science. Dept. of Physics; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
Duke Univ., Durham, NC (United States). Dept. of Mechanical Engineering and Materials Science. Dept. of Physics
Univ. of Tennessee, Knoxville, TN (United States). Dept. of Physics and Astronomy
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Neutron Scattering Division
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source

Publication Date:: Tue Jan 02 00:00:00 EST 2018

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

OSTI Identifier:: 1427596

Alternate Identifier(s):: OSTI ID: 1461324; OSTI ID: 1491343

Grant/Contract Number:: AC05-00OR22725; AC02-06CH11357; AC02-05CH11231; SC0016166; DMR-1350002

Resource Type:: Accepted Manuscript

Journal Name:: Nature Communications

Additional Journal Information:: Journal Volume: 9; Journal ID: ISSN 2041-1723

Publisher:: Nature Publishing Group

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ferroelectrics and multiferroics; phase transitions and critical phenomena

Citation Formats


                    Bansal, Dipanshu, Niedziela, Jennifer L., Sinclair, Ryan, Garlea, V. Ovidiu, Abernathy, Douglas L., Chi, Songxue, Ren, Yang, Zhou, Haidong, and Delaire, Olivier. Momentum-resolved observations of the phonon instability driving geometric improper ferroelectricity in yttrium manganite.  United States: N. p., 2018. 
Web.  doi:10.1038/s41467-017-02309-2.

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                    Bansal, Dipanshu, Niedziela, Jennifer L., Sinclair, Ryan, Garlea, V. Ovidiu, Abernathy, Douglas L., Chi, Songxue, Ren, Yang, Zhou, Haidong, & Delaire, Olivier. Momentum-resolved observations of the phonon instability driving geometric improper ferroelectricity in yttrium manganite.  United States.  https://doi.org/10.1038/s41467-017-02309-2

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                    Bansal, Dipanshu, Niedziela, Jennifer L., Sinclair, Ryan, Garlea, V. Ovidiu, Abernathy, Douglas L., Chi, Songxue, Ren, Yang, Zhou, Haidong, and Delaire, Olivier. Tue .  
"Momentum-resolved observations of the phonon instability driving geometric improper ferroelectricity in yttrium manganite".  United States.  https://doi.org/10.1038/s41467-017-02309-2.  https://www.osti.gov/servlets/purl/1427596.

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@article{osti_1427596,

  title        = {Momentum-resolved observations of the phonon instability driving geometric improper ferroelectricity in yttrium manganite},

  author       = {Bansal, Dipanshu and Niedziela, Jennifer L. and Sinclair, Ryan and Garlea, V. Ovidiu and Abernathy, Douglas L. and Chi, Songxue and Ren, Yang and Zhou, Haidong and Delaire, Olivier},

  abstractNote = {Magnetoelectrics offer tantalizing opportunities for devices coupling ferroelectricity and magnetism but remain difficult to realize. Breakthrough strategies could circumvent the mutually exclusive origins of magnetism and ferroelectricity by exploiting the interaction of multiple phonon modes in geometric improper and hybrid improper ferroelectrics. Yet, the proposed instability of a zone-boundary phonon mode, driving the emergence of ferroelectricity via coupling to a polar mode, remains to be directly observed. Here, we provide previously missing evidence for this scenario in the archetypal improper ferroelectric, yttrium manganite, through comprehensive scattering measurements of the atomic structure and phonons, supported with first-principles simulations. Our experiments and theoretical modeling resolve the origin of the unusual temperature dependence of the polarization and rule out a reported double-step ferroelectric transition. These results emphasize the critical role of phonon anharmonicity in rationalizing lattice instabilities in improper ferroelectrics and show that including these effects in simulations could facilitate the design of magnetoelectrics.},

  doi          = {10.1038/s41467-017-02309-2},

  journal      = {Nature Communications},

  number       = ,

  volume       = 9,

  place        = {United States},

  year         = {Tue Jan 02 00:00:00 EST 2018},

  month        = {Tue Jan 02 00:00:00 EST 2018}

}

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Two microscopic mechanisms helping us to understand the multiferroic behavior of distorted rare-earth manganites are here briefly reviewed. The original work was carried out by means of Hamiltonian modeling and first-principles density functional simulations. Our first topic concerns the link between the Dzyaloshinskii Moriya interaction and ferroelectricity in incommensurate magnets. We argue that the Dzyaloshinskii Moriya interaction may play a key role since (i) it induces ferroelectric displacements of oxygen atoms and (ii) it favors the stabilization of a helical magnetic structure at low temperatures. Our second topic concerns the prediction, based on Landau theory, that the symmetry of themore »« less
https://doi.org/10.1088/0953-8984/20/43/434208
Dual Nature of Improper Ferroelectricity in a Magnetoelectric Multiferroic

Journal Article Picozzi, S. ; Yamauchi, K. ; Sanyal, B. ; ... - Physical Review Letters

Using first-principles calculations, we study the microscopic origin of ferroelectricity (FE) induced by magnetic order in the orthorhombic HoMnO3. We obtain the largest ferroelectric polarization observed in the whole class of improper magnetic ferroelectrics to date. We find that the two proposed mechanisms for FE in multiferroics, lattice and electronic based, are simultaneously active in this compound: a large portion of the ferroelectric polarization arises due to quantum-mechanical effects of electron orbital polarization, in addition to the conventional polar atomic displacements. An interesting mechanism for switching the magnetoelectric domains by an electric field via a 180 coherent rotation of Mnmore » spins is also proposed.« less
https://doi.org/10.1103/PhysRevLett.99.227201
Hybrid improper ferroelectricity in Ruddlesden-Popper Ca{sub 3}(Ti,Mn){sub 2}O{sub 7} ceramics

Journal Article Liu, X. Q., E-mail: xqliu@zju.edu.cn, E-mail: xmchen59@zju.edu.cn ; Wu, J. W. ; Shi, X. X. ; ... - Applied Physics Letters

The hybrid improper ferroelectricity (HIF) has been proposed as a promising way to create multiferroic materials with strong magnetoelectric coupling by the first-principle calculation, and the experimental evidences of HIF in Ruddlesden-Poper Ca{sub 3}(Ti{sub 1−x}Mn{sub x}){sub 2}O{sub 7} (x = 0, 0.05, 0.1, and 0.15) ceramics have been shown in the present work. The room temperature ferroelectric hysteresis loops are observed in these ceramics, and a polar orthorhombic structure with two oxygen tilting modes has been confirmed by the X-ray powder diffraction. A first-order phase transition around 1100 K in Ca{sub 3}Ti{sub 2}O{sub 7} was evidenced, and the temperatures of phase transitions decreasemore »« less
https://doi.org/10.1063/1.4921624
Giant magnetoelectric effect in pure manganite-manganite heterostructures

Journal Article Paul, Sanjukta ; Pankaj, Ravindra ; Yarlagadda, Sudhakar ; ... - Physical Review B

Obtaining strong magnetoelectric couplings in bulk materials and heterostructures is an ongoing challenge. We demonstrate that manganite heterostructures of the form (Insulator) /(LaMnO3)(n)/Interface/(CaMnO3)(n)/(Insulator) show strong multiferroicity in magnetic manganites where ferroelectric polarization is realized by charges leaking from LaMnO3 to CaMnO3 due to repulsion. Here, an effective nearest-neighbor electron-electron (electron-hole) repulsion (attraction) is generated by cooperative electron-phonon interaction. Double exchange, when a particle virtually hops to its unoccupied neighboring site and back, produces magnetic polarons that polarize antiferromagnetic regions. Thus a striking giant magnetoelectric effect ensues when an external electrical field enhances the electron leakage across the interface.
https://doi.org/10.1103/PhysRevB.96.195130

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Title: Momentum-resolved observations of the phonon instability driving geometric improper ferroelectricity in yttrium manganite

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Citation Formats

Anharmonic lattice interactions in improper ferroelectrics for multiferroic design journal, June 2015

Temperature-dependent effective third-order interatomic force constants from first principles journal, October 2013

Anharmonic lattice interactions in improper ferroelectrics for multiferroic design journal, June 2015

Temperature dependent effective third order interatomic force constants from first principles text, January 2013

Revival of the Magnetoelectric Effect journal, August 2005

Spin Phonon Coupling in Hexagonal Multiferroic Y MnO 3 journal, December 2007

Bond- versus site-centred ordering and possible ferroelectricity in manganites journal, November 2004

Improper ferroelectrics [Несобственные сегнетоэлектрики] journal, January 1974

Voltage- and time-dependent valence state transition in cobalt oxide catalysts during the oxygen evolution reaction journal, April 2020

Raman scattering studies on multiferroic YMnO 3 journal, August 2007

Bulk magnetoelectricity in the hexagonal manganites and ferrites journal, January 2014

The evolution of multiferroics journal, July 2016

Why Are There so Few Magnetic Ferroelectrics? journal, July 2000

Lead palladium titanate: A room temperature nanoscale multiferroic thin film journal, February 2020

The origin of ferroelectricity in magnetoelectric YMnO3 journal, February 2004

High-temperature phase transitions of hexagonal YMnO 3 journal, March 2011

Multiferroic and Magnetoelectric Materials journal, October 2006

Elastic anomalies associated with structural and magnetic phase transitions in single crystal hexagonal YMnO 3 journal, January 2014

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

(Fe,Ni)2P allabogdanite can be an ambient pressure phase in iron meteorites journal, June 2020

High-resolution X-ray luminescence extension imaging journal, February 2021

Observation of coupled magnetic and electric domains journal, October 2002

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

Landau theory of topological defects in multiferroic hexagonal manganites preprint, January 2012

Ab initiomolecular dynamics for liquid metals journal, January 1993

First principles phonon calculations in materials science preprint, January 2015

Why Are There so Few Magnetic Ferroelectrics? journal, July 2000

Understanding ferroelectricity in layered perovskites: new ideas and insights from theory and experiments journal, January 2015

A comparison of four direct geometry time-of-flight spectrometers at the Spallation Neutron Source journal, April 2014

Raman scattering studies on multiferroic YMnO 3 journal, August 2007

Revival of the magnetoelectric effect journal, April 2005

Ferroelectricity in the multiferroic hexagonal manganites journal, September 2015

Negative Thermal Expansion in Hybrid Improper Ferroelectric Ruddlesden-Popper Perovskites by Symmetry Trapping journal, January 2015

ISODISPLACE : a web-based tool for exploring structural distortions journal, July 2006

Soft Optic Modes in Barium Titanate journal, July 1967

Temperature dependent effective potential method for accurate free energy calculations of solids text, January 2013

Electric polarization reversal and memory in a multiferroic material induced by magnetic fields journal, May 2004

MATERIALS SCIENCE: The Renaissance of Magnetoelectric Multiferroics journal, July 2005

MATERIALS SCIENCE: The Renaissance of Magnetoelectric Multiferroics journal, July 2005

Magnetic control of ferroelectric polarization journal, November 2003

Electric polarization reversal and memory in a multiferroic material induced by magnetic fields journal, May 2004

Improper ferroelectricity in perovskite oxide artificial superlattices journal, April 2008

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

Improper ferroelectricity and multiferroism in 2 H -BaMnO 3 journal, April 2013

A comparison of four direct geometry time-of-flight spectrometers at the Spallation Neutron Source journal, April 2014

Lattice dynamics of anharmonic solids from first principles journal, November 2011

Hybrid Improper Ferroelectricity: A Mechanism for Controllable Polarization-Magnetization Coupling journal, March 2011

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

Temperature dependent effective potential method for accurate free energy calculations of solids text, January 2013

Experimental evidence for an intermediate phase in the multiferroic YMnO 3 journal, October 2007

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

First principles phonon calculations in materials science journal, November 2015

Atomic displacements at and order of all phase transitions in multiferroic YMnO 3 and BaTiO 3 journal, July 2009

Multiferroics progress and prospects in thin films journal, January 2007

Observation of coupled magnetic and electric domains journal, October 2002

Elastic anomalies associated with structural and magnetic phase transitions in single crystal hexagonal YMnO 3 journal, January 2014

Raman- and infrared-active phonons in hexagonal YMnO 3 : Experiment and lattice-dynamical calculations journal, August 1997

Multiferroic and Magnetoelectric Materials journal, October 2006

Landau theory of topological defects in multiferroic hexagonal manganites journal, October 2013

Atomically engineered ferroic layers yield a room-temperature magnetoelectric multiferroic journal, September 2016

Multiferroics progress and prospects in thin films journal, January 2007

First-principles calculations of the structural and dynamical properties of ferroelectric YMnO 3 journal, December 2011

Multiferroics: a magnetic twist for ferroelectricity journal, January 2007

High-temperature lattice-dynamics evolution of YMn O 3 and YbMn O 3 journal, June 2015

Spin-phonon coupling and high-temperature phase transition in multiferroic material YMnO 3 journal, January 2015

The origin of ferroelectricity in magnetoelectric YMnO3 journal, February 2004

Improper ferroelectrics journal, February 1974

Unusual ferroelectric and magnetic phases in multiferroic 2 H − BaMnO 3 ceramics journal, May 2017

The evolution of multiferroics journal, July 2016

Order-disorder type critical behaviour at the magnetoelectric phase transition in multiferroic DyMnO$_3$ text, January 2015

Theoretical analysis of doped graphene as cathode catalyst in Li-O2 and Na-O2 batteries -- the impact of the computational scheme preprint, January 2020

Multiferroic and magnetoelectric materials journal, August 2006

Bulk magnetoelectricity in the hexagonal manganites and ferrites journal, January 2014

Unconventional Continuous Structural Disorder at the Order-Disorder Phase Transition in the Hexagonal Manganites journal, July 2019

Single-crystal neutron diffraction study of hexagonal multiferroic YbMnO 3 under a magnetic field journal, October 2018

Unconventional Continuous Structural Disorder at the Order-Disorder Phase Transition in the Hexagonal Manganites text, January 2019

Anharmonic lattice interactions in improper ferroelectrics for multiferroic design
journal, June 2015

Temperature-dependent effective third-order interatomic force constants from first principles
journal, October 2013

Anharmonic lattice interactions in improper ferroelectrics for multiferroic design
journal, June 2015

Temperature dependent effective third order interatomic force constants from first principles
text, January 2013

Revival of the Magnetoelectric Effect
journal, August 2005

Spin Phonon Coupling in Hexagonal Multiferroic $Y {MnO}_{3}$
journal, December 2007

Bond- versus site-centred ordering and possible ferroelectricity in manganites
journal, November 2004

Improper ferroelectrics [Несобственные сегнетоэлектрики]
journal, January 1974

Voltage- and time-dependent valence state transition in cobalt oxide catalysts during the oxygen evolution reaction
journal, April 2020

Raman scattering studies on multiferroic YMnO ₃
journal, August 2007

Bulk magnetoelectricity in the hexagonal manganites and ferrites
journal, January 2014

The evolution of multiferroics
journal, July 2016

Why Are There so Few Magnetic Ferroelectrics?
journal, July 2000

Lead palladium titanate: A room temperature nanoscale multiferroic thin film
journal, February 2020

The origin of ferroelectricity in magnetoelectric YMnO3
journal, February 2004

High-temperature phase transitions of hexagonal YMnO $_{3}$
journal, March 2011

Multiferroic and Magnetoelectric Materials
journal, October 2006

Elastic anomalies associated with structural and magnetic phase transitions in single crystal hexagonal YMnO ₃
journal, January 2014

Ferroelectric transition in $Y Mn O_{3}$ from first principles
journal, September 2005

(Fe,Ni)2P allabogdanite can be an ambient pressure phase in iron meteorites
journal, June 2020

High-resolution X-ray luminescence extension imaging
journal, February 2021

Observation of coupled magnetic and electric domains
journal, October 2002

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

Landau theory of topological defects in multiferroic hexagonal manganites
preprint, January 2012

Ab initiomolecular dynamics for liquid metals
journal, January 1993

First principles phonon calculations in materials science
preprint, January 2015

Why Are There so Few Magnetic Ferroelectrics?
journal, July 2000

Understanding ferroelectricity in layered perovskites: new ideas and insights from theory and experiments
journal, January 2015

A comparison of four direct geometry time-of-flight spectrometers at the Spallation Neutron Source
journal, April 2014

Raman scattering studies on multiferroic YMnO ₃
journal, August 2007

Revival of the magnetoelectric effect
journal, April 2005

Ferroelectricity in the multiferroic hexagonal manganites
journal, September 2015

Negative Thermal Expansion in Hybrid Improper Ferroelectric Ruddlesden-Popper Perovskites by Symmetry Trapping
journal, January 2015

ISODISPLACE : a web-based tool for exploring structural distortions
journal, July 2006

Soft Optic Modes in Barium Titanate
journal, July 1967

Temperature dependent effective potential method for accurate free energy calculations of solids
text, January 2013

Electric polarization reversal and memory in a multiferroic material induced by magnetic fields
journal, May 2004

MATERIALS SCIENCE: The Renaissance of Magnetoelectric Multiferroics
journal, July 2005

MATERIALS SCIENCE: The Renaissance of Magnetoelectric Multiferroics
journal, July 2005

Magnetic control of ferroelectric polarization
journal, November 2003

Electric polarization reversal and memory in a multiferroic material induced by magnetic fields
journal, May 2004

Improper ferroelectricity in perovskite oxide artificial superlattices
journal, April 2008

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

Improper ferroelectricity and multiferroism in 2 $H$ -BaMnO $_{3}$
journal, April 2013

A comparison of four direct geometry time-of-flight spectrometers at the Spallation Neutron Source
journal, April 2014

Lattice dynamics of anharmonic solids from first principles
journal, November 2011

Hybrid Improper Ferroelectricity: A Mechanism for Controllable Polarization-Magnetization Coupling
journal, March 2011

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

Temperature dependent effective potential method for accurate free energy calculations of solids
text, January 2013

Experimental evidence for an intermediate phase in the multiferroic YMnO ₃
journal, October 2007

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

First principles phonon calculations in materials science
journal, November 2015

Atomic displacements at and order of all phase transitions in multiferroic YMnO ₃ and BaTiO ₃
journal, July 2009

Multiferroics progress and prospects in thin films
journal, January 2007

Observation of coupled magnetic and electric domains
journal, October 2002

Elastic anomalies associated with structural and magnetic phase transitions in single crystal hexagonal YMnO ₃
journal, January 2014

Raman- and infrared-active phonons in hexagonal ${YMnO}_{3}$ : Experiment and lattice-dynamical calculations
journal, August 1997

Multiferroic and Magnetoelectric Materials
journal, October 2006

Landau theory of topological defects in multiferroic hexagonal manganites
journal, October 2013

Atomically engineered ferroic layers yield a room-temperature magnetoelectric multiferroic
journal, September 2016

Multiferroics progress and prospects in thin films
journal, January 2007

First-principles calculations of the structural and dynamical properties of ferroelectric YMnO $_{3}$
journal, December 2011

Multiferroics: a magnetic twist for ferroelectricity
journal, January 2007

High-temperature lattice-dynamics evolution of $YMn O_{3}$ and $YbMn O_{3}$
journal, June 2015

Spin-phonon coupling and high-temperature phase transition in multiferroic material YMnO ₃
journal, January 2015

The origin of ferroelectricity in magnetoelectric YMnO3
journal, February 2004

Improper ferroelectrics
journal, February 1974

Unusual ferroelectric and magnetic phases in multiferroic $2 {H − BaMnO}_{3}$ ceramics
journal, May 2017

The evolution of multiferroics
journal, July 2016

Order-disorder type critical behaviour at the magnetoelectric phase transition in multiferroic DyMnO$_3$
text, January 2015

Theoretical analysis of doped graphene as cathode catalyst in Li-O2 and Na-O2 batteries -- the impact of the computational scheme
preprint, January 2020

Multiferroic and magnetoelectric materials
journal, August 2006

Bulk magnetoelectricity in the hexagonal manganites and ferrites
journal, January 2014

Unconventional Continuous Structural Disorder at the Order-Disorder Phase Transition in the Hexagonal Manganites
journal, July 2019

Single-crystal neutron diffraction study of hexagonal multiferroic ${YbMnO}_{3}$ under a magnetic field
journal, October 2018

Unconventional Continuous Structural Disorder at the Order-Disorder Phase Transition in the Hexagonal Manganites
text, January 2019

Subtle structural alterations in G-quadruplex DNA regulate site specificity of fluorescence light-up probes
journal, January 2020

Phonons, phase transitions and thermal expansion in LiAlO ₂ : an ab initio density functional study
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Super-resolution energy spectra from neutron direct-geometry spectrometers
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