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Title: Lattice dynamics and thermal transport in multiferroic CuCrO 2

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:
Grant/Contract Number:
AC05-00OR22725; SC0016166; SC0001299; AC02-06CH11357; AC02-05CH11231
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)
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS); Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
OSTI Identifier:
1361328
Alternate Identifier(s):
OSTI ID: 1343331; OSTI ID: 1394380

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., 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. 2017. "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}
}

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

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

Ab initiomolecular dynamics for liquid metals
journal, January 1993

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

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