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Journal of Nanomaterials
Volume 2010, Article ID 462032, 5 pages
Research Article

First-Principles Studies on the Structural Transition of ZnO Nanowires at High Pressure

Department of Material Physics and Chemistry, University of Science and Technology Beijing, Beijing 100083, China

Received 30 October 2009; Revised 4 February 2010; Accepted 8 March 2010

Academic Editor: Yanqiu Zhu

Copyright © 2010 Zhanjun Gao et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


The structural transition of ZnO nanowires at high pressures from wurtzite to rocksalt structure has been studied by first-principles density functional calculations using the SIESTA code. The size effect was studied by calculating a series of nanowires with different diameters, and the doping effect was studied by ion substitution. It is found that the critical pressure of structural transition for nanowires is lower than that of the bulk, and it decreases as the diameter of the nanowire decreases. It is also found that Mn doping can reduce the transition pressure. The size effect and doping effect are discussed in terms of the chemical bonding and energies of the nanowires.