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We have carried out an extensive phonon study on multiferroic GaFeO3 toelucidate its dynamical behavior. Inelastic neutron scattering measurements areperformed over a wide temperature range, 150 to 1198 K. First principleslattice dynamical calculations are done for the sake of the analysis andinterpretation of the observations. The comparison of the phonon spectra frommagnetic and non-magnetic calculations highlights pronounced differences. Theenergy range of the vibrational atomistic contributions of the Fe and O ionsare found to differ significantly in the two calculation types. Therefore,magnetism induced by the active spin degrees of freedom of Fe cations plays akey role in stabilizing the structure and dynamics of GaFeO3. Moreover, thecomputed enthalpy in various phases of GaFeO3 is used to gain deeper insightsinto the high pressure phase stability of this material. Further, the volumedependence of the phonon spectra is used to determine its thermal expansionbehavior.

physical review. b, condensed matter and materials physics

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