Structural and phonon dynamical properties of perovskite manganites: (Tb, Dy, Ho)MnO3

A shell model has been used to study the structure, phonon dynamics and phase coexistence of perovskite manganites RMnO3 (R=Tb, Dy, Ho). The calculated crystal structure, Raman and IR frequencies and specific heats are found to be in good agreement with the available experimental data. The phonon density of states, elastic constants, elastic stiffness, shear constants and phonon dispersion curves have been computed for these manganites. A zone center imaginary Au mode is revealed in these phonon dispersion curves, which indicates the occurrence of the metastability of the perovskite phase. The Gibbs free energy values calculated as a function of temperature and pressure for RMnO3 in the orthorhombic phase, when compared with those of the hexagonal phase, reveal the possibility of coexistence of these two phases in the present multiferroic manganites under ambient conditions.

Research highlights
► We have used shell model to study phonon dynamics of manganites (Tb, Dy, Ho)MnO3.
► Structural, Raman, IR, specific heat values are in good agreement with the experimental data.
► PDOS, elastic constants, elastic stiffness, shear constants and PDCs are computed.
► A zone center imaginary Au mode is revealed in PDCs, which indicates the metastability.
► Gibbs free energy with T and P show two phase coexistence under ambient conditions.