Structural properties and lattice dynamics of RbMnCl3 crystal

Energies and lattice dynamics of cubic and hexagonal phases of RbMnCl3 crystal have been calculated non-empirically within a modified Gordon-Kim model. At normal pressure the crystal has been demonstrated to have a six-layer hexagonal structure. Above 1.1 GPa RbMnCl3 is found to transform into the cubic phase. Calculated lattice vibrational frequencies are compared with available experimental data.