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Pressure induced wurtzite-to-zinc blende phase transition in ZnO at finite temperature

Published online by Cambridge University Press:  31 January 2011

Yaping Wu ,
Junyong Kang  and
Feng Liu
Yaping Wu
Affiliation:
Fujian Key Laboratory of Semiconductor Materials and Applications, Department of Physics, Xiamen University, Xiamen, 361005, People’s Republic of China
Junyong Kang*
Affiliation:
Fujian Key Laboratory of Semiconductor Materials and Applications, Department of Physics, Xiamen University, Xiamen, 361005, People’s Republic of China
Feng Liu
Affiliation:
Department of Materials Science and Engineering, University of Utah, Salt Lake City, Utah 84112
*
a)Address all correspondence to this author. e-mail: jykang@xmu.edu.cn
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Abstract

We predict a possible phase transition of ZnO from wurtzite to zinc blende structure using first-principles molecular-dynamics simulations. By calculating the Gibbs free energies of the two phases as a function of temperature and hydrostatic pressure, we show that their energy difference decreases continuously with increasing temperature and pressure, and the vibrational entropy plays an important role on the location of the phase transition point. At 300 K, the phase transition is expected to occur at a pressure lower than 30 GPa with an activation energy barrier of 0.386 eV/atom. The transition path was also simulated, along which the system goes through a transient face-centered orthorhombic structure to overcome the energy barrier. Our theory results may be valuable for stabilizating the zinc blende ZnO in experiment.

Keywords

II-VIPhase transformationSimulation
Type
Articles
Information
Journal of Materials Research , Volume 23 , Issue 12: Biomimetic and Bio-enabled Materials Science and Engineering , December 2008 , pp. 3347 - 3352
Copyright
Copyright © Materials Research Society 2008

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