Presentation
First-principles investigation of the temperature dependent lattice dynamics in multiferroic CuFeO2
American Physical Society, APS March Meeting 2018
(2018)
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.
Disciplines
Publication Date
March 7, 2018
Location
Los Angeles, CA
Citation Information
Santosh KC, Feng Ye, Tsuyoshi Kimura and Valentino R. Cooper. "First-principles investigation of the temperature dependent lattice dynamics in multiferroic CuFeO2" American Physical Society, APS March Meeting 2018 (2018) Available at: http://works.bepress.com/santosh-kc/48/