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Phosphide in gallium bismuth: structural, electronic, elastic, and optical properties of GaPxBi1−x alloys

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A Correction to this article was published on 23 June 2022

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Abstract

The structural, electronic, elastic, and optical properties of ternary alloys GaPxBi1−x as a function of phosphorus concentration were studied using ab initio calculations. We have used the full-potential linearized augmented plane wave method–based density functional theory. The potentials have been described by the generalized gradient and modified Becke-Johnson approximations. Results on lattice parameters, energy band gap, bulk modulus, elastic, and optical properties are reported. They are in good agreement with available theoretical and experimental data. Moreover, the dependence of structural and electronic properties on the composition has been analyzed. A deviation from linearity is observed for the lattice constant and the bulk modulus. In addition, the elastic constants and moduli were calculated and used to examine the mechanical stability. Both parts of dielectric-function and other optical parameters have been analyzed.

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Acknowledgements

The author Bin Omran acknowledges Researchers Supporting Project number (RSP-2021/82), King Saud University, Riyadh, Saudi Arabia.

Funding

This study received financial support from the General Direction of Scientific Research and Technological Development (DGRSDT).

Author information

Authors and Affiliations

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

    S. Touam, A. Boumaza, S. Ghemid & H. Meradji

  2. Département de Physique, Faculté Des Sciences Et de La Technologie, Université Chadli Bendjedid, El Tarf, Algeria

    S. Touam

  3. Département de Physique, Faculté Des Sciences Exactes, Université Djilali Liabès Sidi Bel Abbès, Sidi Bel Abbès, Algeria

    N. Mounis

  4. Laboratoire de Physique Quantique de La Matière Et de La Modélisation Mathématique (LPQ3M), Université de Mascara, 29000, Sidi Bel Abbès, Algeria

    R. Khenata

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

    S. Bin Omran

  6. Department of Physics, Faculty of Science, University of Tabuk, Tabuk-71491, Saudi Arabia

    N. Badi

  7. Department of Physics, K.N. Govt. P.G. College Gyanpur, Bhadohi-221304, India

    A. K. Kushwaha

Authors
  1. S. Touam
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  2. N. Mounis
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  3. A. Boumaza
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  4. S. Ghemid
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  5. H. Meradji
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  6. R. Khenata
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  7. S. Bin Omran
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  8. N. Badi
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  9. A. K. Kushwaha
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Contributions

All authors contributed to the study conception and design. Data collection and analysis were performed by Ghemid, Khenata, Boumaza, and Badi. The first draft of the manuscript was written by Meradji, Touam, and Mounis and all authors commented on previous versions of the manuscript. Bin Omran and Kushwaha: supervising, reviewing, and editing. All authors read and approved the final manuscript.

Corresponding authors

Correspondence to H. Meradji or R. Khenata.

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Touam, S., Mounis, N., Boumaza, A. et al. Phosphide in gallium bismuth: structural, electronic, elastic, and optical properties of GaPxBi1−x alloys. J Mol Model 28, 182 (2022). https://doi.org/10.1007/s00894-022-05167-y

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  • DOI: https://doi.org/10.1007/s00894-022-05167-y

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