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

Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.jcrysgro.2005.10.067

Title:	Lattice dynamics and electrical properties of wurtzite ZnO determined by a density functional theory method
Authors:	Yu, Z.G. Gong, H. Wu, P.
Keywords:	A1. Computer simulation B2. Semiconducting II-VI materials
Issue Date:	18-Jan-2006
Citation:	Yu, Z.G., Gong, H., Wu, P. (2006-01-18). Lattice dynamics and electrical properties of wurtzite ZnO determined by a density functional theory method. Journal of Crystal Growth 287 (1) : 199-203. ScholarBank@NUS Repository. https://doi.org/10.1016/j.jcrysgro.2005.10.067
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.
Source Title:	Journal of Crystal Growth
URI:	http://scholarbank.nus.edu.sg/handle/10635/86488
ISSN:	00220248
DOI:	10.1016/j.jcrysgro.2005.10.067
Appears in Collections:	Staff Publications

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