We have carried out temperature-dependent inelastic neutron scattering measurements of YMnO3 over the temperature range 50 - 1303 K, covering both the antiferromagnetic to paramagnetic transition (70 K), as well as the ferroelectric to paraelectric t
ransition (1258 K). Measurements are accompanied by first principles calculations of phonon spectra for the sake of interpretation and analysis of the measured phonon spectra in the room temperature ferroelectric (P63cm) and high temperature paraelectric (P63/mmc) hexagonal phases of YMnO3. The comparison of the experimental and first-principles calculated phonon spectra highlight unambiguously a spin-phonon coupling character in YMnO3. This is further supported by the pronounced differences in the magnetic and non-magnetic phonon calculations. The calculated atomistic partial phonon contributions of the Y and Mn atoms are not affected by inclusion of magnetic interactions, whereas the dynamical contribution of the O atoms is found tochange. This highlights the role of the super-exchange interactions between the magnetic Mn cations, mediated by O bridges. Phonon dispersion relations have also been calculated, in the entire Brillouin zone, for both the hexagonal phases. In the high-temperature phase, unstable phonon mode at the K point is highlighted. The displacement pattern at the K-point indicates that the freezing of this mode along with the stable mode at the {Gamma}-point may lead to a stabilization of the low-temperature (P63cm) phase, and inducing ferroelectricity. Further, we have also estimated the mode Gruneisen parameter and volume thermal expansion behavior. The latter is found to agree with the available experimental data.
We report the results of inelastic neutron scattering investigation on the model antiferromagnet CoF$_2$ by time-of-flight neutron spectroscopy. We measured the details of the scattering function $S(Q,omega)$ as a function of temperature with two dif
ferent incident neutron wavelengths. The temperature and Q dependence of the measured scattering function suggests the presence of magnon-phonon coupling in almost all branches. The present results are in agreement with the strong magnetoelastic effects observed previously.
