Structural, Electronic and Elastic Properties of Cubic Perovskites SrSnO3 and SrZrO3 under Hydrostatic Pressure Effect

被引：8
|
作者：
Shi Li-Wei [1 ]
Duan Yi-Feng [1 ]
Yang Xian-Qing [1 ]
Qin Li-Xia [1 ]
机构：
[1] China Univ Min & Technol, Sch Sci, Dept Phys, Xuzhou 221116, Peoples R China
来源：
CHINESE PHYSICS LETTERS | 2010年 / 27卷 / 09期
基金：
中国国家自然科学基金;
关键词：
SOLID-ELECTROLYTE; TEMPERATURE; PROTON; CONSTANTS; CERAMICS; SRTIO3;
D O I：
10.1088/0256-307X/27/9/096201
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
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 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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页数：4
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