Phonon dispersion relations of zinc oxide: Inelastic neutron scattering and ab initio calculations

Abstract

Zinc oxide is a key material for optoelectronic applications, whose transport properties are typically dominated by the lattice vibrations. We report here the phonon-dispersion relations of wurtzite ZnO at 10 K, as determined by using inelastic neutron scattering. The experimental data are analyzed with the aid of ab initio calculations based on density-functional perturbation theory. A complete picture of the lattice dynamics is drawn from the present results, thus contributing to the understanding of mechanical, thermodynamical, and transport properties of wurtzite optoelectronic materials.