J4 ›› 2011, Vol. 46 ›› Issue (3): 23-25.

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Study of the elastic and thermodynamic properties of CaF2

ZHANG Shu-hua1,  LIU Fu-ti2, CHENG Xiao-hong2   

  1. 1. Administration Centre of Experiment and Teaching Resource, Yibin University, Yibin 644000, Sichuan, China;
    2. Physics and Electronic Engineering Institute, Yibin University, Yibin 644000, Sichuan, China
  • Received:2010-10-29 Published:2011-04-21


Through the first-principles plane-wave ultrsoft pseudopotential method of density functional theory, elastic and thermodynamic properties of CaF2 were studied based on the optimized structure. The result of calculations obtained was: lattice parameter was 0.5480nm; bulk modulus  is  C11=154.4GPa, C12=38.2GPa, C44=29.9GPa, bulk modulus B0 was 76.9GPa, and the Debye temperature was 489.6K according to the Debye mode approximation and the elastic constants. The heat capacity was close to the Dulong-Peti limit at the high temperature.

Key words: density function; elastic; Debye temperature; thermodynamic properties

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