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Analysis of phase stability, elastic, electronic, thermal, and optical properties of Sc1-xYxN via ab initio methods

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Abstract

Understanding the physical properties of a material is crucial to know its applicability for practical applications. In this study, we investigate the phase stability, elastic, electronic, thermal, and optical properties of the ternary alloying of the scandium and yttrium nitrides (Sc1-xYxN) for different compositions. To do so, we apply a “density functional theory (DFT)” based scheme of calculations named as “full potential (FP) linearized (L) augmented plane wave plus local orbitals (APW + lo) method” realized in the WIEN2k computational package. At first, the phase stability of the investigated compositions of the mentioned alloy is determined. The analysis of our calculations shows that Sc1-xYxN alloy is stable in rock salt crystal structure for all investigated compositions. Next to that, the elastic properties of the rock-salt phase of the studied ternary alloy Sc1-xYxN at all above said compositions were done at the level of “Wu-Cohen generalized gradient approximation (Wu-GGA)” within DFT. However, Trans-Blaha (TB) approximation of the “modified Becke-Johson (mBJ)” potential is also used in combination with Wu-GGA where the thermal properties are calculated at the level of the “quasi-harmonic Debye model.” The obtained results for the absorption coefficients, and optical bandgap, represent that the title alloy may be a suitable candidate for the applications in optoelectronic devices.

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Data availability

The datasets generated and/or analyzed during the current study are available from the corresponding author on reasonable request.

Code availability

N/A.

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Funding

The authors acknowledge the financial support of the General Direction of Scientific Research and Technological Development (DGRSDT). The author (Bakhtiar Ul Haq) extends his appreciation to the Deanship of Scientific Research at King Khalid University for funding his work through Research Groups Program under Grant No. R.G.P. 2/126/42.

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Authors and Affiliations

  1. Département des Sciences de la Matière, Université Larbi Ben M’Hidi, Oum El Bouaghi, Algeria

    S. Gagui

  2. Laboratory of Semiconductors, Department of Physics, University of Badji-Mokhtar, Annaba, Algeria

    S. Gagui

  3. Laboratoire de Physique des rayonnements, Université Badji Mokhtar, Annaba, Algeria

    H. Meradji & S. Ghemid

  4. Department of Physics, Govt. College Women University Sialkot, Sialkot, Pakistan

    S. Naeem

  5. Faculty of Science Education, Jeju National University, Jeju, 63243, Republic of Korea

    Bakhtiar Ul Haq

  6. Advanced Functional Materials & Optoelectronics Laboratory (AFMOL), Department of Physics, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, Saudi Arabia

    Bakhtiar Ul Haq

  7. Centre for High Energy Physics, Faculty of Science, University of the Punjab, Quaid-e-Azam Campus, Lahore, 54590, Pakistan

    R. Ahmed

  8. Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM, 81310, Skudai, Johor, Malaysia

    R. Ahmed

  9. Department of Physics, K.N. Govt. P.G. College, Gyanpur, Bhadohi, 221304, UP, India

    A. K. Kushwaha

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  1. S. Gagui
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  2. H. Meradji
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  3. S. Ghemid
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  4. S. Naeem
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  5. Bakhtiar Ul Haq
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  6. R. Ahmed
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  7. A. K. Kushwaha
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Contributions

All authors contributed to the study conception and design. Data collection and analysis were performed by Gagui, Ghemid, and Naeem. The first draft of the manuscript was written by Meradji, Ahmed, Kushwaha, and all authors commented on previous versions of the manuscript. Ul Haq and Meradji: supervising, reviewing, and editing. All authors read and approved the final manuscript.

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Correspondence to S. Gagui.

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Gagui, S., Meradji, H., Ghemid, S. et al. Analysis of phase stability, elastic, electronic, thermal, and optical properties of Sc1-xYxN via ab initio methods. J Mol Model 29, 14 (2023). https://doi.org/10.1007/s00894-022-05412-4

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