Lattice dynamics and thermal transport in multiferroic CuCrO2

Bansal, Dipanshu; Niedziela, Jennifer L.; May, Andrew F.; Said, Ayman; Ehlers, Georg; Abernathy, Douglas L.; Huq, Ashfia; Kirkham, Melanie; Zhou, Haidong; Delaire, Olivier

doi:10.1103/PhysRevB.95.054306

Title: Lattice dynamics and thermal transport in multiferroic ${CuCrO}_{2}$

Abstract

Inelastic neutron and x-ray scattering measurements of phonons and spin waves were performed in the delafossite compound CuCrO2 over a wide range of temperature, and complemented with first-principles lattice dynamics simulations. The phonon dispersions and density of states are well reproduced by our density functional calculations, and reveal a strong anisotropy of Cu vibrations, which exhibit low-frequency modes of large amplitude parallel to the basal plane of the layered delafossite structure. The low frequency in-plane modes also show a systematic temperature dependence of neutron and x-ray scattering intensities. In addition, we find that spin fluctuations persist above 300 K, far above the Neel temperature for long-range antiferromagnetic order, T-N similar or equal to 24 K. Our modeling of the thermal conductivity, based on our phonon measurements and simulations, reveals a significant anisotropy and indicates that spin fluctuations above TN constitute an important source of phonon scattering, considerably suppressing the thermal conductivity compared to that of the isostructural but nonmagnetic compound CuAlO2.

Authors:

Bansal, Dipanshu ^[1]; Niedziela, Jennifer L. ^[1]; May, Andrew F. ^[1]; Said, Ayman ^[2]; Ehlers, Georg ^[1]; Abernathy, Douglas L. ^[1]; Huq, Ashfia ^[1]; Kirkham, Melanie ^[1]; Zhou, Haidong ^[3]; Delaire, Olivier ^[1]; Duke Univ., Durham, NC ^[4]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)
Univ. of Tennessee, Knoxville, TN (United States)
(United States)

Publication Date:: 2017-02-09

Research Org.:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS); Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC); Argonne National Lab. (ANL), Argonne, IL (United States)

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

OSTI Identifier:: 1361328

Alternate Identifier(s):: OSTI ID: 1343331; OSTI ID: 1394380

Grant/Contract Number:: AC05-00OR22725; SC0001299; FG02-09ER46577; SC0016166; AC02-06CH11357; AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 95; Journal Issue: 5; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats


                    Bansal, Dipanshu, Niedziela, Jennifer L., May, Andrew F., Said, Ayman, Ehlers, Georg, Abernathy, Douglas L., Huq, Ashfia, Kirkham, Melanie, Zhou, Haidong, Delaire, Olivier, and Duke Univ., Durham, NC. Lattice dynamics and thermal transport in multiferroic CuCrO2.  United States: N. p., 2017. 
Web.  doi:10.1103/PhysRevB.95.054306.

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                    Bansal, Dipanshu, Niedziela, Jennifer L., May, Andrew F., Said, Ayman, Ehlers, Georg, Abernathy, Douglas L., Huq, Ashfia, Kirkham, Melanie, Zhou, Haidong, Delaire, Olivier, & Duke Univ., Durham, NC. Lattice dynamics and thermal transport in multiferroic CuCrO2.  United States.  https://doi.org/10.1103/PhysRevB.95.054306

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                    Bansal, Dipanshu, Niedziela, Jennifer L., May, Andrew F., Said, Ayman, Ehlers, Georg, Abernathy, Douglas L., Huq, Ashfia, Kirkham, Melanie, Zhou, Haidong, Delaire, Olivier, and Duke Univ., Durham, NC. Thu .  
"Lattice dynamics and thermal transport in multiferroic CuCrO2".  United States.  https://doi.org/10.1103/PhysRevB.95.054306.  https://www.osti.gov/servlets/purl/1361328.

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@article{osti_1361328,

  title        = {Lattice dynamics and thermal transport in multiferroic CuCrO2},

  author       = {Bansal, Dipanshu and Niedziela, Jennifer L. and May, Andrew F. and Said, Ayman and Ehlers, Georg and Abernathy, Douglas L. and Huq, Ashfia and Kirkham, Melanie and Zhou, Haidong and Delaire, Olivier and Duke Univ., Durham, NC},

  abstractNote = {Inelastic neutron and x-ray scattering measurements of phonons and spin waves were performed in the delafossite compound CuCrO2 over a wide range of temperature, and complemented with first-principles lattice dynamics simulations. The phonon dispersions and density of states are well reproduced by our density functional calculations, and reveal a strong anisotropy of Cu vibrations, which exhibit low-frequency modes of large amplitude parallel to the basal plane of the layered delafossite structure. The low frequency in-plane modes also show a systematic temperature dependence of neutron and x-ray scattering intensities. In addition, we find that spin fluctuations persist above 300 K, far above the Neel temperature for long-range antiferromagnetic order, T-N similar or equal to 24 K. Our modeling of the thermal conductivity, based on our phonon measurements and simulations, reveals a significant anisotropy and indicates that spin fluctuations above TN constitute an important source of phonon scattering, considerably suppressing the thermal conductivity compared to that of the isostructural but nonmagnetic compound CuAlO2.},

  doi          = {10.1103/PhysRevB.95.054306},

  journal      = {Physical Review B},

  number       = 5,

  volume       = 95,

  place        = {United States},

  year         = {2017},

  month        = {2}

}

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Title: Lattice dynamics and thermal transport in multiferroic CuCrO 2

Abstract

Citation Formats

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Thermal transport by lattice excitations in hexagonal rare-earth manganites journal, October 2008

Mantid—Data analysis and visualization package for neutron scattering and μ SR experiments journal, November 2014

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Ferroelectricity Induced by Proper-Screw Type Magnetic Order journal, July 2007

Giant Electrothermal Conductivity and Spin-Phonon Coupling in an Antiferromagnetic Oxide journal, December 2008

High magnetic field evolution of ferroelectricity in CuCrO 2 journal, February 2014

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

Thermal Conductivity book, January 2004

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Structural and magnetic properties of CuCr 1 − x Mg x O 2 by neutron powder diffraction journal, January 2009

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Electron-phonon coupling and thermal transport in the thermoelectric compound Mo 3 Sb 7 − x Te x journal, December 2015

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Spin Phonon Induced Collinear Order and Magnetization Plateaus in Triangular and Kagome Antiferromagnets: Applications to CuFeO 2 journal, February 2008

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Thermoelectric Properties of Hot-Pressed and PECS-Sintered Magnesium-Doped Copper Aluminum Oxide journal, February 2011

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

EXPGUI , a graphical user interface for GSAS journal, April 2001

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Thermal Conductivity of Geometrically Frustrated, Ferroelectric Y M n O 3 : Extraordinary Spin-Phonon Interactions journal, October 2004

Density-functional analysis of spin exchange and ferroelectric polarization in AgCrO 2 journal, September 2009

Magnetic-field-induced phases in anisotropic triangular antiferromagnets: Application to CuCrO 2 journal, June 2014

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

Spin-Driven Ferroelectricity in Triangular Lattice Antiferromagnets A CrO 2 ( A = Cu , Ag, Li, or Na) journal, August 2008

Lattice Distortion Coupled with Magnetic Ordering in a Triangular Lattice Antiferromagnet CuCrO 2 journal, November 2009

Tuning Ferroelectric Polarization Reversal by Electric and Magnetic Fields in CuCrO 2 journal, September 2009

Exchange coupling and helical spin order in the triangular lattice antiferromagnet CuCrO 2 using first principles journal, July 2012

Large magnetothermal conductivity of HoMnO 3 single crystals and its relation to the magnetic-field-induced transitions of magnetic structure journal, September 2010

Spin-Lattice Coupling, Frustration, and Magnetic Order in Multiferroic R MnO 3 journal, August 2009

Electronic structure and magnetism in the frustrated antiferromagnet Li Cr O 2 : First-principles calculations journal, March 2007

First-order ferroelastic transition in a magnetoelectric multiferroic: CuCrO 2 journal, December 2013

Title: Lattice dynamics and thermal transport in multiferroic ${CuCrO}_{2}$

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Magnon-phonon coupling and two-magnon continuum in the two-dimensional triangular antiferromagnet ${CuCrO}_{2}$
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Anisotropic lattice dynamics and intermediate-phase magnetism in delafossite ${CuFeO}_{2}$
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Giant Electrothermal Conductivity and Spin-Phonon Coupling in an Antiferromagnetic Oxide
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High magnetic field evolution of ferroelectricity in ${CuCrO}_{2}$
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Thermal Conductivity
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New developments in fabrication of high-energy-resolution analyzers for inelastic X-ray spectroscopy
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Spin dynamics in the geometrically frustrated multiferroic ${CuCrO}_{2}$
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Structural and magnetic properties of ${CuCr}_{1 - x} {Mg}_{x} O_{2}$ by neutron powder diffraction
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Thermal Transport and Magnetotransport Properties of CuCr _{1- x} Mg _x O ₂ with a Spin-3/2 Antiferromagnetic Triangular Lattice
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Spin Phonon Induced Collinear Order and Magnetization Plateaus in Triangular and Kagome Antiferromagnets: Applications to ${CuFeO}_{2}$
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Spiral-plane flop probed by ESR in the multiferroic triangular-lattice antiferromagnet ${CuCrO}_{2}$
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Specific heat of delafossite oxide ${CuCr}_{1 - x} {Mg}_{x} O_{2}$ $(0 \leq x \leq 0.03)$
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Magnetoelectric control of spin-chiral ferroelectric domains in a triangular lattice antiferromagnet
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Raman scattering study of delafossite magnetoelectric multiferroic compounds: CuFeO ₂ and CuCrO ₂
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Thermoelectric Properties of Hot-Pressed and PECS-Sintered Magnesium-Doped Copper Aluminum Oxide
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Magnetic structure of CuCrO ₂ : a single crystal neutron diffraction study
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A comparison of four direct geometry time-of-flight spectrometers at the Spallation Neutron Source
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Electromagnon dispersion probed by inelastic X-ray scattering in LiCrO2
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Revisiting the properties of delafossite CuCrO2: A single crystal study
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Correlation between crystal structure and magnetism in the frustrated antiferromagnet $Cu Fe O_{2}$ under high magnetic fields
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Evidence of soft modes in magnetoelectric ${CuFeO}_{2}$ : Ultrasonic velocity measurements and Landau theory
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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Magnetic excitations in the geometric frustrated multiferroic CuCrO $_{2}$
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Trends in negative thermal expansion behavior for AMO2 (A=Cu or Ag; M=Al, Sc, In, or La) compounds with the delafossite structure
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Giant magneto-elastic coupling in multiferroic hexagonal manganites
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Thermal Conductivity of Geometrically Frustrated, Ferroelectric ${Y M n O}_{3}$ : Extraordinary Spin-Phonon Interactions
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Density-functional analysis of spin exchange and ferroelectric polarization in ${AgCrO}_{2}$
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Magnetic-field-induced phases in anisotropic triangular antiferromagnets: Application to ${CuCrO}_{2}$
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First-principles calculations of the ferroelastic transition between rutile-type and ${CaCl}_{2}$ -type ${SiO}_{2}$ at high pressures
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Spin-Driven Ferroelectricity in Triangular Lattice Antiferromagnets $A {CrO}_{2}$ ( $A = Cu$ , Ag, Li, or Na)
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Lattice Distortion Coupled with Magnetic Ordering in a Triangular Lattice Antiferromagnet CuCrO ₂
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Tuning Ferroelectric Polarization Reversal by Electric and Magnetic Fields in ${CuCrO}_{2}$
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Exchange coupling and helical spin order in the triangular lattice antiferromagnet CuCrO ₂ using first principles
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Large magnetothermal conductivity of ${HoMnO}_{3}$ single crystals and its relation to the magnetic-field-induced transitions of magnetic structure
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Spin-Lattice Coupling, Frustration, and Magnetic Order in Multiferroic $R {MnO}_{3}$
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Electronic structure and magnetism in the frustrated antiferromagnet $Li Cr O_{2}$ : First-principles calculations
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First-order ferroelastic transition in a magnetoelectric multiferroic: CuCrO $_{2}$
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