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Ab initio study of electronic, optical and thermoelectric character of intermetallic compounds XGa3 (X = Fe, Ru, Os)

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Abstract

The electronic, optical and thermoelectric response of inter-metallic semiconductor MGa3 (M = Fe, Ru, Os) in the tetragonal phase have been evaluated using PBEsol–mBJ approximation under the framework of DFT. The electronic properties demonstrate the indirect band gap values of these materials. The optical behavior predicted in terms of dielectric function, extinction coefficient, refractive index, optical conductivity, absorption coefficient, energy loss factor, and reflectivity. Moreover, the development of studied materials by changing the temperature is investigated by calculating the thermoelectric properties using BoltzTraP code. Therefore, ab initio calculations of the novel compounds is beneficial for the industry for their promising applications in energy renewable devices.

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Acknowledgements

The authors gratefully acknowledge use of the services and facilities of the Basic and Applied Scientific Research Center at Imam Abdulrahman Bin Faisal University.

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Authors and Affiliations

  1. University of Management and Technology, Johar Town, Lahore, Punjab, Pakistan

    A. Wahab & Imran Jamil

  2. Centre for Advanced Studies in Physics (CASP), GC University, Lahore, 54000, Pakistan

    B. Sabir, N. Yaqoob & G. Murtaza

  3. Physics Department, Faculty of Science, Taibah University, Medina, Saudi Arabia

    Nessrin A. Kattan

  4. Department of Physics, College of Science, Imam Abdulrahman Bin Faisal University, P.O.Box 1982, Dammam, 31441, Saudi Arabia

    Eman Algrafy & Q. Mahmood

  5. Basic and Applied Scientific Research Center, Imam Abdulrahman Bin Faisal University, P.O.Box 1982, Dammam, 31441, Saudi Arabia

    Eman Algrafy & Q. Mahmood

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  1. A. Wahab
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  2. B. Sabir
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  3. Nessrin A. Kattan
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Correspondence to Q. Mahmood.

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Wahab, A., Sabir, B., Kattan, N.A. et al. Ab initio study of electronic, optical and thermoelectric character of intermetallic compounds XGa3 (X = Fe, Ru, Os). Opt Quant Electron 52, 219 (2020). https://doi.org/10.1007/s11082-020-02332-6

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