Phonon dynamics of RbD₂PO₄ crystal

Abstract

The results of lattice dynamics simulation of RbD₂PO₄ crystal within the atomistic approach accounting the long range Coulomb, short range, covalent and hydrogen bonded interaction are presented in this study. The phonon frequencies near the Brillouin zone centre, phonon dispersion relations, and equivalent thermal atomic displacement parameters were calculated in the high and intermediate temperature phases. The peculiarities of phonon dispersion reveal the antiferrodistorsive type of both phase transitions.

Keywords:

• RbD₂PO₄
• Lattice dynamics
• Phonon
• Thermal displacement parameter