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Volume 31 Issue 2
Apr 2017
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Chinese Journal of High Pressure Physics  > 2017  >  31(2): 97-102.
LIU Yu-Xiao, WU Li-Sha, QI Yun, YAO Yong. First-Principles Study on Phase Transition and Phonon Spectrum of Solid ZnSe under High Pressure[J]. Chinese Journal of High Pressure Physics, 2017, 31(2): 97-102. doi: 10.11858/gywlxb.2017.02.001
Citation: LIU Yu-Xiao, WU Li-Sha, QI Yun, YAO Yong. First-Principles Study on Phase Transition and Phonon Spectrum of Solid ZnSe under High Pressure[J]. Chinese Journal of High Pressure Physics, 2017, 31(2): 97-102. doi: 10.11858/gywlxb.2017.02.001
shu

First-Principles Study on Phase Transition and Phonon Spectrum of Solid ZnSe under High Pressure

doi: 10.11858/gywlxb.2017.02.001

  • School of Sciences, Southwest Petroleum University, Chengdu 610500, China

  • Received Date: 24 Feb 2016
  • Rev Recd Date: 27 May 2016
    Abstract
  • Using the plane wave pseudo-potential (PWP) and the general gradient approximation (GGA) methods based on the density functional theory, we performed an ab initio investigation of thermal dynamics of ZnSe in zinc-blende (ZB), rock-salt (RS) and wurtzite (WZ) phases.The lattice parameters, equation of state and phase transition properties of ZnSe in different phases were obtained from the calculated energy-volume curves.The results show that the RS structure is a stable phase at high pressure, and the transition pressure from ZB to RS phase is 14.95 GPa, which is well consistent with the experimental and theoretical results.In addition, the phonon spectra of ZnSe in ZB and RS phases were obtained through the quasi harmonic model, and the temperature dependence of their heat capacities, entropies, and free energies were also calculated.

     

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