【摘 要】
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Using the plane-wave pesudopotential(PWPP)method within the generalized gradient approximation(GGA),we investigate the hydrostatic pressure induced effect on th
【机 构】
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Department of Physics,School of Sciences,China University of Mining and Technology,Xuzhou 221116
论文部分内容阅读
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 SrSnO3 and SrZrO3.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.
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