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Chinese Journal of High Pressure Physics  > 2010  >  24(3): 225-230 .
YANG Xiao-Cui, ZHAO Yu-Wei, GAO Zhong-Ming, LIU Xin, ZHANG Li-Xin, WANG Xiao-Ming, HAO Ai-Min. First-Principles Study of Structural Stabilities, Electronic and Optical Properties of CaF2 under High Pressure[J]. Chinese Journal of High Pressure Physics, 2010, 24(3): 225-230 . doi: 10.11858/gywlxb.2010.03.011
Citation: YANG Xiao-Cui, ZHAO Yu-Wei, GAO Zhong-Ming, LIU Xin, ZHANG Li-Xin, WANG Xiao-Ming, HAO Ai-Min. First-Principles Study of Structural Stabilities, Electronic and Optical Properties of CaF2 under High Pressure[J]. Chinese Journal of High Pressure Physics, 2010, 24(3): 225-230 . doi: 10.11858/gywlxb.2010.03.011
shu

First-Principles Study of Structural Stabilities, Electronic and Optical Properties of CaF2 under High Pressure

doi: 10.11858/gywlxb.2010.03.011
  • 1.

    Department of Physics, Baicheng Normal College, Baicheng 137000, China;

  • 2.

    College of Physics and Chemistry, Hebei Normal University of Science and Technology, Qinhuangdao 066004, China;

  • 3.

    State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China

More Information
  • Corresponding author: HAO Ai-Min
  • Received Date: 27 May 2009
  • Rev Recd Date: 28 Sep 2009
  • Publish Date: 15 Jun 2010
    Abstract
  • An investigation on the structural stabilities and electronic properties of CaF2 under high pressure was conducted using first-principle calculation based on density functional theory (DFT) with the plane wave basis set as implemented in the CASTEP code. Our results demonstrate that the sequence of the pressure-induced phase transition of CaF2 is the fluorite structure (Fm3m) to the PbCl2-type structure (Pnma), and to the Ni2In-type phase (P63/mmc). The energy gap increases with pressure in the Fm3m and Pnma phases, then begins to decrease in the P63/mmc phase. The band gap overlap metallization does not occur up to 210 GPa. It is predicted that the metallization pressure of CaF2 should be over 300 GPa. The pressure effect on the optical properties is discussed.

     

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