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Structural Stabilities and Elastic Thermodynamic Properties of SrTe Compound and SrTe1−x Ca x Alloy Under High Pressure

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Abstract

The effect of pressure on the structural, elastic, and thermodynamic properties of SrTe in both B1 (rocksalt) and B2 (CsCl-type) phases and the SrTe1−x Ca 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 ΘD(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 SrTe1−x Ca x alloys which may encourage other works for the confirmation of the reported results.

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Authors and Affiliations

  1. Laboratory of Physics of Materials, Radiations and Nanostructures (LPMRN), University of Mohamed El Bachir Ibrahimi, 34000, Bordj Bou-Arreridj, Algeria

    Fatma Saad Saoud

  2. Laboratory of Quantum Physics and Mathematical Modeling (LPQ3M), Department of Technology, University of Mascara, 29000, Mascara, Algeria

    Khenata Rabah

  3. Laboratory for Developing New Materials and Their Characterization, Department of Physics, Faculty of Science, University of Setif 1, 19000, Sétif, Algeria

    Abdelmadjid Bouhemadou

  4. Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia

    Abdelmadjid Bouhemadou

  5. LPMCN, CNRS UMR 5586, University of Lyon I, University of Lyon, 69622, Villeurbanne, France

    Jean Claude Plenet

  6. School of Physics and Astronomy, and Nottingham Nanotechnology and Nanoscience Centre (NNNC), University of Nottingham, Nottingham, NG7 2RD, UK

    Mohamed Henini

  7. Department of Physics, Faculty of Science, University of Setif 1, 19000, Sétif, Algeria

    Rihabe El Houda Djabou

Authors
  1. Fatma Saad Saoud
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  2. Khenata Rabah
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  3. Abdelmadjid Bouhemadou
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  4. Jean Claude Plenet
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  5. Mohamed Henini
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  6. Rihabe El Houda Djabou
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Correspondence to Fatma Saad Saoud or Khenata Rabah.

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Saoud, F.S., Rabah, K., Bouhemadou, . et al. Structural Stabilities and Elastic Thermodynamic Properties of SrTe Compound and SrTe1−x Ca x Alloy Under High Pressure. J. Electron. Mater. 46, 766–774 (2017). https://doi.org/10.1007/s11664-016-4830-9

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  • DOI: https://doi.org/10.1007/s11664-016-4830-9

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