Structural Stabilities and Elastic Thermodynamic Properties of SrTe Compound and SrTe_1−x Ca _x Alloy Under High Pressure

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• 作者：Fatma Saad Saoud ; Khenata Rabah ; Abdelmadjid Bouhemadou…
• 关键词：High ; pressure ; structure of bulk crystals ; elastic constants ; thermodynamic properties
• 刊名：Journal of Electronic Materials
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：46
• 期：2
• 页码：766-774
• 全文大小：
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Optical and Electronic Materials; Characterization and Evaluation of Materials; Electronics and Microelectronics, Instrumentation; Solid State Physics;
• 出版者：Springer US
• ISSN：1543-186X
• 卷排序：46

文摘

The effect of pressure on the structural, elastic, and thermodynamic properties of SrTe in both B1 (rocksalt) and B2 (CsCl-type) phases and the SrTe_1−xCa_x alloys with Ca dopant concentrations at x = 0.16667, 0.20, 0.33333, 0.42857, 0.44444 and 0.50 have been investigated using the two new gradient-corrected functional developed by Perdew, J.P.; Burke, K.; Ernzerhof named Density-Gradient Expansion for Exchange in Solids (PBEsol) and generalized Wu–Cohen (WC), in a significant range of pressure from 0 GPa to 30 GPa. The structure parameters, elastic stiffness constants c_ij, the bulk modulus (B), Kleinman parameter (\( \xi \)), shear anisotropies A_shear are also determined. Furthermore, as reported in this study, the aggregate elastic modulus (B, G, E), Poisson’s ratio (ν) and the Lame’s coefficients (λ) are estimated. On the other hand, the ductility, brittleness, longitudinal, transverse sound velocities and the Debye temperature Θ_D(T) are also obtained. Importantly, our results are in reasonable agreement with the available theoretical and experimental data. To the best of our knowledge, this is the first study of the effect of the composition on the properties of the SrTe_1−xCa_x alloys which may encourage other works for the confirmation of the reported results.