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High pressure phase transition and phonon-dispersion relations of BeO calculated by first-principles method

Liu Shao-Jun Yuan Peng-Fei Xu Ji-An Zhu Wen-Jun Jing Fu-Qian

High pressure phase transition and phonon-dispersion relations of BeO calculated by first-principles method

Liu Shao-Jun, Yuan Peng-Fei, Xu Ji-An, Zhu Wen-Jun, Jing Fu-Qian
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  • Received Date:  30 December 2009
  • Accepted Date:  26 April 2010
  • Published Online:  05 June 2010

High pressure phase transition and phonon-dispersion relations of BeO calculated by first-principles method

  • 1. (1)Department of Physics, Beijing Normal University, Beijing 100875, China; (2)Key Laboratory of National Defense Science and Technology for Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China; (3)Key Laboratory of National Defense Science and Technology for Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China;School of Physical Science and Technology, Sichuan University, Chengd

Abstract: The high pressure phase transition at zero temperature and the phonon-dispersion relations at zero temperatue and zero pressue of BeO have been studied by a first-principles method. The results show that a phase transition from wurtzite structure (B4) to cubic sodium chloride structure (B1) happens at about 122 GPa and the zinc blende phase (B3) is of a meta-stable structure at zero temperature and zero pressure. The phonon-dispersion relations of B1, B3 and B4 phase BeO at zero temperature and zero pressure are investigated by the frozen phonon method. The calculations show that at zero temperature and zero pressure B1 phase is an unstable phase and B4 and B3 phases are of two very simliar structure, but they are still distinguishable from each other by their phonon-dispersion relations. Finally, the phase diagrams of BeO at high temperature and high pressure are studied.

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