J4 ›› 2013, Vol. 48 ›› Issue (3): 13-18.

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The electronic structure,elastic and thermodynamic properties of 3C-SiC at high pressure

LIU Fu-ti1,2, CHENG Xiao-hong1, ZHANG Shu-hua3   

  1. 1. School of Physics and Electronic Engineering, Yibin University, Yibin 644000, Sichuan, China;
     2. Computational Physics Key Laboratory of Sichuan Province of Yibin University, Yibin 644000, Sichuan, China;
    3.Centre for Experimental and Teaching Resource Management of Yibin University, Yibin 644000, Sichuan, China
  • Received:2012-10-31 Online:2013-03-20 Published:2013-03-14

Abstract:

The crystal structure of 3C-SiC was optimized by the first-principle plane-wave density functional theory super-soft pseudo-potential method. We obtained the lattice parameter which consistent with experimental value. The electronic structure and elastic constants were calculated at 0 up to 100GPa pressure. The result shows the structure of 3C-SiC is stable, and the energy gap decreases as the pressure increases. The thermodynamic properties of 3C-SiC was obtained in the temperature from 0 to 2100K and pressure from 0 to 100GPa through the quasi-harmonic Debye model. When the temperature increases or the pressure decreases, the heat capacity, thermal expansion coefficient and entropy increase, while Debye temperature decreases.

Key words: density functional theory; silicon carbide; electronic structure; elastic; thermodynamic properties

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