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First-principles computations of \(\hbox {Y}_{x}\hbox {Ga}_{1-{x}}\)As-ternary alloys: a study on structural, electronic, optical and elastic properties

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Abstract

In this work, the first-principles computational study on the structural, elastic, electronic and optical properties of \(\hbox {Y}_{x}\hbox {Ga}_{1-{x}}\)As as a function of yttrium concentration (x) is presented. The computations are performed using the full-potential linearized augmented plane wave plus local orbital method designed within density functional theory. Firstly, we performed our calculations on the most stable phases, NaCl and zinc blende, then their transition pressure for each concentration is determined and analysed. Our computed results for the zero yttrium concentration are found consistent with the available experimental measurements as well as with theoretical predictions. Moreover, the dependencies of these parameters upon yttrium concentration (x) were found to be non-linear. We also report computed results on electronic-band structure, electronic energy band gap results and density of states. A systematic study on optical properties to analyse its optoelectronic character and elastic properties is presented.

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Authors and Affiliations

  1. Laboratoire LPR, Département de Physique, Faculté des Sciences, Université Badji Mokhtar, Annaba, 23000, Algeria

    S Touam, R Mahdjoubi, Y Megdoud, H Meradji & S Ghemid

  2. Laboratoire LESIMS, Département de Physique, Faculté des Sciences, Université Badji Mokhtar, Annaba, 23000, Algeria

    R Belghit

  3. School of Computing, Faculty of Engineering, Universiti Teknologi Malaysia (UTM), 81310, Johor Bahru, Johor, Malaysia

    Muhammad Shehryar Khan

  4. Center for High Energy Physics, University of the Punjab, Quaid-e-Azam Campus, 54590, Lahore, Pakistan

    R Ahmed

  5. Department of Physics, Faculty of the Science, Universiti Teknologi Malaysia (UTM), 81310, Johor Bahru, Johor, Malaysia

    R Ahmed

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

    R Khenata

  7. Physical Sciences Research Center (PSRC), Pachhunga University College, Aizawl, 796001, India

    D P Rai

  8. Nanotechnology and Catalysis Research Center (NANOCAT), University of Malaya, 50603, Kuala Lumpur, Malaysia

    Y Al-Douri

  9. University Research Center, Cihan University Sulaimaniya, Sulaimaniya, 46002, Iraq

    Y Al-Douri

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  1. S Touam
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  6. Muhammad Shehryar Khan
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Correspondence to H Meradji.

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Touam, S., Belghit, R., Mahdjoubi, R. et al. First-principles computations of \(\hbox {Y}_{x}\hbox {Ga}_{1-{x}}\)As-ternary alloys: a study on structural, electronic, optical and elastic properties. Bull Mater Sci 43, 22 (2020). https://doi.org/10.1007/s12034-019-1978-y

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  • DOI: https://doi.org/10.1007/s12034-019-1978-y

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