Rao, M. N.; Kaur, N.; Chaplot, S. L.; Gaur, N. K.; Singh, R. K.
ABSTRACT
The lattice dynamics of yttrium manganite (YMnO3) has been investigated by means of a shell model with pair-wise interionic interaction potential. The experimental data of crystal structure and Raman and infrared frequencies compare well with the lattice dynamical calculations. The phonon dispersion curves found along three high symmetry directions and the density of states of
YMnO3 have also been calculated from this model. The computed phonon density of states is used to derive the macroscopic thermodynamic quantities like the Debye temperature and
specific heat. The crystal structure data computed from this model are in good agreement with the available experimental data measured by neutron powder diffraction. We have made a comparative study of the structures derived from the potential model calculations for both
LaMnO3 and YMnO3. Symmetry vectors obtained through group theoretical analysis at the zone centre point were employed to classify the phonon frequencies obtained into their
irreducible representations. The computed Raman and infrared frequencies have shown good agreement with the measured data.