Journal of Crystal Growth, Vol.287, No.1, 199-203, 2006
Lattice dynamics and electrical properties of wurtzite ZnO determined by a density functional theory method
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. (c) 2005 Elsevier B.V. All rights reserved.