First-principles investigation of the temperature dependent lattice dynamics in multiferroic CuFeO<sub>2</sub>

ORAL

Abstract

CuFeO2 is a canonical magnetic-driven multiferroic with a triangular lattice network. It forms in the delafossite structure with space group R3-m at room temperature and undergoes a crystallographic phase transition to a monoclinic space group, C2/m, below the antiferromagnetic transition ~ 11 K. Using density functional theory (DFT), we examined the evolution of the coupling between the atomic and magnetic structure as a function of crystal symmetry. Phonon dispersion indicates a strong spin-lattice coupling which is driven mostly by differences in crystal symmetry of the high temperature and low temperature phases. Moreover, the phonon dynamics allowed us to determine that CuFeO2 has long-range antiferromagnetic ordering. Our results for the calculated phonon dispersion are in good agreement with the experimentally observed phonon spectra.



*Research was sponsored by the US DOE, Office of Science, BES, MSED and Early Career Research Programs and used resources at NERSC.

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Presenters

  • Santosh KC

    • Materials Science & Technology Division, Oak Ridge National Lab
    • Materials Science and Technology Division, Oak Ridge National Laboratory

Authors

  • Santosh KC

    • Materials Science & Technology Division, Oak Ridge National Lab
    • Materials Science and Technology Division, Oak Ridge National Laboratory

  • Feng Ye

    • Neutron Scattering Division, Oak Ridge National Lab
    • Oak Ridge National Lab
    • Oak Ridge Nat'l Lab
    • Oak Ridge National Laboratory

  • Tsuyoshi Kimura

    • Department of Advanced Materials Science, Graduate School of Frontier Sciences, The University of Tokyo
    • Department of Advanced Materials Science, University of Tokyo
    • Department of Advanced Material Science, , University of Tokyo
    • The University of Tokyo

  • Valentino Cooper

    • Oak Ridge National Lab
    • Oak Ridge National Laboratory
    • Materials Science & Technology Division, Oak Ridge National Lab
    • Materials Science and Technology Division, Oak Ridge National Lab
    • ORNL
    • Materials Science and Technology Division, Oak Ridge National Laboratory