High‐pressure stability and structural properties of CdS and CdSe

High‐pressure stability and structural properties of CdS and CdSe
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DOI：
10.1002/pssb.200301907
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发表时间：
2004-01
期刊：
physica status solidi (b)
影响因子：
--
通讯作者：
N. Benkhettou;D. Rached;B. Soudini;M. Driz
N. Benkhettou;D. Rached;B. Soudini;M. Driz
中科院分区：
其他
文献类型：
--
作者：
N. Benkhettou;D. Rached;B. Soudini;M. Driz

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采用密度泛函理论的局域近似方法研究了CdS和CdSe在高压下的结构相变，并采用全势线性muffin-tin-orbital方法FP-LMTO求解单电子方程组. CdS和CdSe在高压下具有相似的结构体系。在CdS中，预测Pmmn相后的岩盐结构，和在CdSe中的Cmcm结构是结晶稳定的岩盐结构后。我们还发现了一个热力学稳定范围的CsCl相的CdSe。锌钛矿，纤锌矿，岩盐，Pmmn，和Cmcm相的结构特性。（© 2003 WILEY‐VCH Verlag GmbH & Co. KGaA，魏因海姆）
The structural phase transformations of CdS and CdSe under high pressure are studied by using the local approximation to the density functional theory, and the one‐electron equations are solved by means of the full‐potential linear muffin‐tin‐orbital method FP‐LMTO. CdS and CdSe are found to have nearly similar structural systematics under high pressure. In CdS, the Pmmn phase is predicted after the rocksalt structure, and in CdSe the Cmcm structure is thermodynamically stable after the rocksalt structure. We also find a thermodynamic stability range for the CsCl phase of CdSe. The structural properties of the zincblende, wurtzite, rocksalt, Pmmn, and Cmcm phases are presented. (© 2003 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)