Lattice dynamics of KCN and NaCN in the antiferroelectric phase III

Abstract
Lattice dynamics calculations are reported for the k = 0 modes of the ordered antiferroelectric phase III of solid potassium and sodium cyanides. The calculations are based on an interionic potential including electrostatic, dispersive, and repulsive interactions. The effect of these interactions on the librational modes of the system is discussed, and the results are compared with the observed Raman spectra for both materials.