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. © 2007 WILEY-VCH Verlag GmbH & Co. KGaA.