First-principles investigations on structural and elastic properties of CaX (X=S, Se and Te) under high pressure
First-principles investigations on structural and elastic properties of CaX (X=S, Se and Te) under high pressure
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DOI：
10.1080/08957951003774254
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发表时间：
2010-06
影响因子：
2
通讯作者：
A. Hao;X. C. Yang;Z. Gao;Xin Liu;Y. Zhu;Riping Liu
中科院分区：
文献类型：
--
作者：
A. Hao;X. C. Yang;Z. Gao;Xin Liu;Y. Zhu;Riping Liu
An investigation on structural and elastic properties of CaX (X=S, Se and Te) under high pressure is conducted using first-principles calculations based on density functional theory with the plane wave basis set as implemented in the CASTEP code. Our results demonstrate that the sequence of the pressure-induced phase transition of the three compounds is the NaCl-type to the CsCl-type structure. The calculated structural and elastic parameters of CaX (X=S, Se and Te) agree well with the available experimental results and the previous theoretical data.
