摘要
Using the plane-wave pesudopotential （PWPP） method within the generalized gradient approximation （GGA＇）, we investigate the hydrostatic pressure induced effect on the structural, electronic and elastic properties of cubic perovskites SrSn03 and SrZr03. The pressure dependence of the lattice constants, some indirect and direct band gaps, the upper valence bandwidths, the elastic stiffness constants and the aggregate elastic moduli, as well as the Debye temperature are investigated. Our calculated ground-state results are in good agreement with the available experimental and theoretical data.
Using the plane-wave pesudopotential （PWPP） method within the generalized gradient approximation （GGA＇）, we investigate the hydrostatic pressure induced effect on the structural, electronic and elastic properties of cubic perovskites SrSn03 and SrZr03. The pressure dependence of the lattice constants, some indirect and direct band gaps, the upper valence bandwidths, the elastic stiffness constants and the aggregate elastic moduli, as well as the Debye temperature are investigated. Our calculated ground-state results are in good agreement with the available experimental and theoretical data.
基金
Supported by the National Natural Science Foundation of China under Grant No 10947119, and the Youth Science Funds of China University of Mining and Technology under Grant Nos 2009A040 and 2009A048.
