Lattice dynamics and electrical properties of wurtzite ZnO determined by a density functional theory method
Yu, Z.G. Gong, H. Wu, P.
Yu, Z.G.
Wu, P.
Citations
Altmetric:
Alternative Title
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 A1 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. © 2005 Elsevier B.V. All rights reserved.
Keywords
A1. Computer simulation, B2. Semiconducting II-VI materials
Source Title
Journal of Crystal Growth
Publisher
Series/Report No.
Collections
Rights
Date
2006-01-18
DOI
10.1016/j.jcrysgro.2005.10.067
Type
Article