Spin-Phonon Coupling, High Pressure Phase Transitions and Thermal Expansion of Multiferroic GaFeO3: A Combined First Principles and Inelastic Neutron Scattering Study

Abstract

We have carried out an extensive phonon study on multiferroic GaFeO3 to elucidate its dynamical behavior. Inelastic neutron scattering measurements are performed over a wide temperature range, 150 to 1198 K. First principles lattice dynamical calculations are done for the sake of the analysis and interpretation of the observations. The comparison of the phonon spectra from magnetic and non-magnetic calculations highlights pronounced differences. The energy range of the vibrational atomistic contributions of the Fe and O ions are found to differ significantly in the two calculation types. Therefore, magnetism induced by the active spin degrees of freedom of Fe cations plays a key role in stabilizing the structure and dynamics of GaFeO3. Moreover, the computed enthalpy in various phases of GaFeO3 is used to gain deeper insights into the high pressure phase stability of this material. Further, the volume dependence of the phonon spectra is used to determine its thermal expansion behavior.

arXiv comment23 pages, 9 Figures

References in corpus (11)

• First Principles Studies of Multiferroic Materials
• Room Temperature Nanoscale Ferroelectricity in Magnetoelectric GaFeO3 Epitaxial Thin Films
• Solitonic lattice and Yukawa forces in the rare earth orthoferrite TbFeO3
• Probing Magnetoelastic Coupling and Structural Changes in Magnetoelectric Gallium Ferrite
• Inelastic neutron scattering studies of YFeO${}_3$
• Optical properties and electronic structure of multiferroic hexagonal orthoferrites RFeO3 (R=Ho, Er, Lu)
• Coupled Phonons, Magnetic Excitations and Ferroelectricity in AlFeO3: Raman and First-principles Studies
• Phase Stability of Multiferroic GaFeO3 up to 1368 K from In situ Neutron Diffraction
• Magnetic Lattice Dynamics of the Oxygen-Free FeAs Pnictides: How Sensitive are Phonons to Magnetic Ordering?
• Spin-Lattice Coupling in K0.8Fe1.6Se2 and KFe2Se2: Inelastic Neutron Scattering and ab-initio Phonon Calculations
• High-Temperature Phonon Spectra of Multiferroic BiFeO3 from Inelastic Neutron Spectroscopy

Cited by in corpus (3)

• Magnetic excitations in bulk multiferroic two-dimensional triangular lattice antiferromagnet (Lu,Sc)FeO${}_3$
• Spin-Phonon Coupling and High Pressure Phase Transitions of RMnO3 (R= Ca and Pr): An Inelastic Neutron Scattering and First Principle Studies
• Spin-Phonon Coupling and Thermodynamic Behaviour in YCrO3 and LaCrO3: Inelastic Neutron Scattering and Lattice Dynamics