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Title: Lattice dynamics and thermal transport in multiferroic CuCrO 2

Abstract

Inelastic neutron and x-ray scattering measurements of phonons and spin waves in CuCrO 2 were performed over a wide range of temperature, and complemented with first-principles simulations. The phonon dispersions and density of states are well reproduced by our density functional cal- culations, and reveal a strong anisotropy of Cu vibrations, with large amplitudes of low-frequency in-plane motions. In addition, we find that spin fluctuations persist above 300 K, far above the N eel temperature for long-range antiferromagnetic order, TN. Modeling of the thermal conductivity, based on our phonon measurements and simulations, reveals a significant anisotropy and indicates that the spin fluctuations above TN constitute a strong source of phonon scattering.

Authors:
 [1];  [1];  [1];  [2];  [1];  [1];  [1];  [1];  [3];  [1];  [4]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Argonne National Lab. (ANL), Argonne, IL (United States)
  3. Univ. of Tennessee, Knoxville, TN (United States)
  4. (United States)
Publication Date:
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) (SC-22)
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.
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. doi:10.1103/PhysRevB.95.054306.
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. doi:10.1103/PhysRevB.95.054306. https://www.osti.gov/servlets/purl/1361328.
@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 in CuCrO2 were performed over a wide range of temperature, and complemented with first-principles simulations. The phonon dispersions and density of states are well reproduced by our density functional cal- culations, and reveal a strong anisotropy of Cu vibrations, with large amplitudes of low-frequency in-plane motions. In addition, we find that spin fluctuations persist above 300 K, far above the N eel temperature for long-range antiferromagnetic order, TN. Modeling of the thermal conductivity, based on our phonon measurements and simulations, reveals a significant anisotropy and indicates that the spin fluctuations above TN constitute a strong source of phonon scattering.},
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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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

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

  • Jiang, L.; Zhang, M.; Jiang, Q.
  • Journal of Applied Physics, Vol. 104, Issue 8
  • DOI: 10.1063/1.3005875

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

  • Arnold, O.; Bilheux, J. C.; Borreguero, J. M.
  • Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 764
  • DOI: 10.1016/j.nima.2014.07.029

Magnon-phonon coupling and two-magnon continuum in the two-dimensional triangular antiferromagnet CuCrO 2
journal, September 2016


Rietveld refinement with spallation neutron powder diffraction data
journal, December 1982

  • Von Dreele, R. B.; Jorgensen, J. D.; Windsor, C. G.
  • Journal of Applied Crystallography, Vol. 15, Issue 6
  • DOI: 10.1107/S0021889882012722

Anisotropic lattice dynamics and intermediate-phase magnetism in delafossite CuFeO 2
journal, July 2015


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

  • 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

New developments in fabrication of high-energy-resolution analyzers for inelastic X-ray spectroscopy
journal, March 2011

  • Said, Ayman H.; Sinn, Harald; Divan, Ralu
  • Journal of Synchrotron Radiation, Vol. 18, Issue 3
  • DOI: 10.1107/S0909049511001828

Spin dynamics in the geometrically frustrated multiferroic CuCrO 2
journal, March 2010


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


Thermal Transport and Magnetotransport Properties of CuCr 1- x Mg x O 2 with a Spin-3/2 Antiferromagnetic Triangular Lattice
journal, January 2013

  • Okuda, Tetsuji; Oozono, Satoshi; Kihara, Takumi
  • Journal of the Physical Society of Japan, Vol. 82, Issue 1
  • DOI: 10.7566/JPSJ.82.014706

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


Neutron powder diffraction study of the two-dimensional triangular lattice antiferromagnet CuCrO 2
journal, May 1990


Ab initiomolecular dynamics for liquid metals
journal, January 1993


Spiral-plane flop probed by ESR in the multiferroic triangular-lattice antiferromagnet CuCrO 2
journal, January 2010


Specific heat of delafossite oxide CuCr 1 x Mg x O 2 ( 0 x 0.03 )
journal, April 2008


Magnetoelectric control of spin-chiral ferroelectric domains in a triangular lattice antiferromagnet
journal, October 2008


Ferroelectricity in the multiferroic hexagonal manganites
journal, September 2015

  • Lilienblum, Martin; Lottermoser, Thomas; Manz, Sebastian
  • Nature Physics, Vol. 11, Issue 12
  • DOI: 10.1038/nphys3468

Multiferroic CuCrO 2 under high pressure: In situ X-ray diffraction and Raman spectroscopic studies
journal, October 2014

  • Garg, Alka B.; Mishra, A. K.; Pandey, K. K.
  • Journal of Applied Physics, Vol. 116, Issue 13
  • DOI: 10.1063/1.4896952

Raman scattering study of delafossite magnetoelectric multiferroic compounds: CuFeO 2 and CuCrO 2
journal, December 2011


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


Magnetic structure of CuCrO 2 : a single crystal neutron diffraction study
journal, December 2011


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


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

  • Stone, M. B.; Niedziela, J. L.; Abernathy, D. L.
  • Review of Scientific Instruments, Vol. 85, Issue 4
  • DOI: 10.1063/1.4870050

Electromagnon dispersion probed by inelastic X-ray scattering in LiCrO2
journal, November 2016

  • Tóth, Sándor; Wehinger, Björn; Rolfs, Katharina
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms13547

Revisiting the properties of delafossite CuCrO2: A single crystal study
journal, January 2012


Correlation between crystal structure and magnetism in the frustrated antiferromagnet Cu Fe O 2 under high magnetic fields
journal, June 2007


Evidence of soft modes in magnetoelectric CuFeO 2 : Ultrasonic velocity measurements and Landau theory
journal, March 2008


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


Six-reflection meV-monochromator for synchrotron radiation
journal, May 2011


Magnetic excitations in the geometric frustrated multiferroic CuCrO 2
journal, September 2011


Trends in negative thermal expansion behavior for AMO2 (A=Cu or Ag; M=Al, Sc, In, or La) compounds with the delafossite structure
journal, January 2005


Giant magneto-elastic coupling in multiferroic hexagonal manganites
journal, February 2008


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

  • Kimura, Kenta; Otani, Tsuyoshi; Nakamura, Hiroyuki
  • Journal of the Physical Society of Japan, Vol. 78, Issue 11
  • DOI: 10.1143/JPSJ.78.113710

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


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


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