The phonon dispersion of wurtzite‐ZnO revisited

Abstract

Inelastic neutron scattering measurements are reported for the optical phonon branches of wurtzite ZnO. The experimental data are in excellent agreement with the ab-initio calculations for the phonon dispersion relations based on linear response theory. Discrepancies between theory and present data observed for the longitudinal optic branches along the [100] and [001] directions are attributed to an inaccurate description of the dielectric constant of ZnO and, consequently, the crystal- and electric-field splitting.