Lattice dynamics and electrical properties of wurtzite ZnO determined by a density functional theory method

Abstract

We calculated the lattice dynamics and electronic structure of wurtzite ZnO using a density functional theory method. The theoretical values for lattice constants, internal parameters, bulk modules and the pressure-dependence phonon frequency of the A 1 TO phonon are in excellent agreement with experimental ones. Analysis on the ground charge density predicts a possible doping new path for p-type ZnO.