Using van Hove singularities of the two-phonon density of states to investigate the intrinsically localized vibrations of NaI crystal.

Intrinsically Localized Modes (ILMs) have purportedly been observed in NaI but only for wave-vectors, q at the corner of the 3-D Brillouin Zone. It has been suggested that, for high-symmetry q vectors, several van Hove singularities may converge at one frequency producing a large peak in the two-phonon density of state and giving rise to ILMs with these q values. We fit the experimentally determined acoustic and the optic phonon modes using a nearest neighbor and a next-nearest neighbor force constant. We find that the two-phonon density of states, for fixed q exhibits non-divergent van Hove singularities. The frequencies of these features are found to vary as q is varied. We intend to search for q values at which the two-phonon density of states is enhanced and then examine whether the anharmonic interactions can bind the two-phonon excitations to produce a quantized ILM.