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Insight into the physical properties of beryllium-based ternary centro-symmetric fluoroperovskites BeXF3 (X = Bi, Y, Al, Sc, and In) compounds using the first-principle approach

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Abstract

In this study, an extensive exploration of the perovskite family has been conducted to thoroughly investigate their promising applications and uncover a wide range of valuable compounds. This research utilizes the WIEN2K software within the context of Density Functional Theory and using the Full-potential Linearized Augmented Plane Wave framework, the structural, electronic, thermoelectric, elastic, and phonon properties of beryllium based perovskites compounds are investigated. The analysis of structural and phonon properties for selected beryllium series of ternary perovskites BeXF3 (X = Bi, Y, Al, Sc, and In) compounds display a stable structural and dynamical stability in the optimum state. Mechanical properties of interested compounds shows that these fluoroperovskites compounds are anisotropic, mechanically stable, and ductile. The bonding and electronic nature are explored by investigating the band structures, density of states, and electronic charge densities. Electronic charge density allows one to infer that the majority of bonds in every compound understudy are ionic with a little amount of covalent bonding. The BeInF3, BeYF3, BeAlF3, and BeScF3 fluoroperovskites possess an indirect narrow band gaps of 0.78 (M–X), 2.45 (M–X), 0.95 (M–X), and 0.16 eV (M–X) correspondingly, whereas BeBiF3 illustrates a narrow direct band gap from (M–M) of 1.73 eV. Beneficial applications in thermoelectric are also anticipated for the selected compounds due to their high See-beck coefficient, figure of merit, and thermoelectric power factor in terms of relaxation time. Our study can be considered as an analysis and utilization of these materials with the aim of developing practical devices for optoelectronics, microelectronics, thermo-electrics, and piezo-electrics.

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Acknowledgements

The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University Abha 61421, Asir, Kingdom of Saudi Arabia for funding this work through the Large Groups Project under grant number RGP.2/499/44.

Funding

Deanship of Scientific Research at King Khalid University Abha 61421, Asir, Kingdom of Saudi Arabia through the Large Groups Project under grant number RGP.2/499/44.

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Authors and Affiliations

  1. Department of Physics, Kohat University of Science and Technology, Kohat, Pakistan

    Mudasser Husain, Muhammad Sajjad & Muhammad Yaqoob Khan

  2. Department of Physics, College of Sciences and Arts in Mahayel Asir, King Khalid University, Abha, Saudi Arabia

    Nourreddine Sfina

  3. Department of Physics, University of Lakki Marwat, 28420, Lakki Marwat, KPK, Pakistan

    Nasir Rahman

  4. Mechanical Engineering Department, College of Engineering, King Khalid University, 61421, Abha, Asir, Saudi Arabia

    Vineet Tirth

  5. Research Center for Advanced Materials Science (RCAMS), King Khalid University, P.O. Box 9004, 61413, Guraiger, Abha, Asir, Saudi Arabia

    Vineet Tirth

  6. Magnetic Materials Laboratory, Faculty of Exact Sciences, Djillali Liabes University of Sidi Bel-Abbes, Sidi bel Abbes, Algeria

    Ahmed Azzouz Rached

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  1. Mudasser Husain
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MH, MS, NS wrote the main manuscript, NR, VT, AAR prepared figures, MYK Prepared figures in the revised manuscript. All the authors reviewed the manuscript.

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Correspondence to Mudasser Husain or Muhammad Sajjad.

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Husain, M., Sajjad, M., Sfina, N. et al. Insight into the physical properties of beryllium-based ternary centro-symmetric fluoroperovskites BeXF3 (X = Bi, Y, Al, Sc, and In) compounds using the first-principle approach. Opt Quant Electron 55, 908 (2023). https://doi.org/10.1007/s11082-023-05190-0

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