Acta Phys. -Chim. Sin. ›› 2008, Vol. 24 ›› Issue (10): 1845-1849.doi: 10.3866/PKU.WHXB20081018

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Structures and Thermodynamic Properties of 3C-SiC Compound

HU Yan-Fei; KONG Fan-Jie; ZHOU Chun   

  1. Department of Physics, Sichuan University of Science and Engineering, Zigong 643000, Sichuan Province, P. R. China; Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, P. R. China; College of Physics and Electronic Engineering, Sichuan Normal University, Chengdu 610068, P. R. China
  • Received:2008-04-18 Revised:2008-06-06 Published:2008-10-08
  • Contact: HU Yan-Fei

Abstract: By using first-principles plane-wave normconserving pseudopotential method of density functional theory, the structures and thermodynamic properties of 3C-SiC were investigated. The calculated lattice parameters, bulk modulus, the first order pressure derivative of bulk modulus, and elastic constants are consistent with the experimental data and those calculated by others. Through the quasi-harmonic Debye model, Debye temperature and heat capacity under different temperatures and pressures were successfully obtained. It is shown that when the temperature is constant, the Debye temperature increases almost linearly with applied pressures, while the heat capacity shows an opposite trend. The relative lattice parameters and relative volume, the bulk modulus, thermal expansion versus temperature and pressure were also investigated.

Key words: Density functional theory, Quasi-harmonic Debye model, Thermodynamics properties