Lattice dynamics and phase transition in sodium azidea)

摘要

Within the context of the quasiharmonic theory of lattice dynamics, the zone center frequencies, dispersion curves, and frequency distribution of sodium azide are calculated using two potential models. Good agreement is obtained between the calculated zone center frequencies and the available Raman data. In particular, the calculated temperature dependence of the splitting of theEglibrational mode in the bgr; phase intoAgandBgmodes in the agr; phase is in excellent agreement with experiment.