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DFT-Based Calculations of the Structural Stability, Electronic and Elastic Characteristics of BBi1-xSbx Ternary Ordered Alloys

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Abstract

The structural, phase stability, elastic and electronic properties of Sb-doped BBi have been systematically investigated in the zinc blende phase by means of the first-principle approach based on the density functional theory (DFT). The structural and elastic properties were computed by using the generalized gradient approximation proposed by Wu and Cohen (WC-GGA). Specifically, the calculated basic structural parameters, such as the lattice constant and bulk modulus, are in good agreement with the existing experimental measurements and theoretical calculations. The phase stability of BBi1-xSbx alloys in the zinc blende and rock salt phases has been investigated with the determination of the transition pressures (Pt) from the zinc blende (B3) to the rock salt (B1) phase. The electronic band structures were determined using the Tran–Blaha-modified Johnson functional. Furthermore, we investigated the mechanical properties and anisotropic behavior of the BBi1-xSbx alloys.

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Acknowledgments

The author Bin-Omran acknowledges the financial support of the research supporting Project Number RSP-2020-82 at King Saud University, Riyadh, Saudi Arabia. The authors Boumaza and Meradji acknowledge the financial support of the General Direction of Scientific Research and Technological Development (DGRSDT).

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Authors and Affiliations

  1. Laboratoire LPR, Département de Physique, Faculté des Sciences, Université Badji Mokhtar, Annaba, Algeria

    A. Boumaza, S. Ghemid, H. Meradji, O. Nemiri, F. Oumelaz & L. Hamioud

  2. Laboratoire LESIMS, Département de Physique, Faculté des Sciences, Université Badji Mokhtar, Annaba, Algeria

    R. Belghit

  3. Faculté des Sciences et des Sciences Appliquées, Université Akli Mohand Oulhadj, Bouira, 10000, Algeria

    L. Hamioud

  4. Laboratoire de Physique des Matériaux, Université 08 Mai 1945, Guelma, Algeria

    M. H. Gous

  5. Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Université de Mascara, Mascara, 29000, Algeria

    R. Khenata

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

    S. Bin Omran

  7. School of Physical Science and Technology, Southwest University, Chongqing, 400715, China

    **aotian Wang

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  1. A. Boumaza
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  2. S. Ghemid
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  10. S. Bin Omran
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  11. **aotian Wang
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Boumaza, A., Ghemid, S., Meradji, H. et al. DFT-Based Calculations of the Structural Stability, Electronic and Elastic Characteristics of BBi1-xSbx Ternary Ordered Alloys. J. Electron. Mater. 50, 598–612 (2021). https://doi.org/10.1007/s11664-020-08576-y

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