<i>Ab initio</i>phonon dispersions of wurtzite AlN, GaN, and InN

Abstract

Phonon excitations play an important role in electronic transport, nonradiative electron-relaxation processes, and other properties of interest for materials characterization, device engineering, and design. We have calculated the phonon dispersions and density of states for wurtzite AlN, GaN, and InN using state-of-the-art density-functional perturbation theory. The calculations are in good agreement with the existing experimental data for zone-center modes and predict the full phonon dispersions throughout the Brillouin zone. In particular, it is found that the three-phonon decay of the LO phonon in two acoustic phonons is not allowed in GaN and InN, since the LO frequency is much larger than the acoustic frequencies over the entire spectrum.