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Theoretical investigations of structural, mechanical, electronic and optical properties of NaScSi alloy

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Abstract

Ab initio density functional theory is employed to investigate the structural, elastic, electronic and optical properties of the half-Heusler NaScSi alloy. The lattice constants are very near to the available theoretical data. In addition, besides the GGA approximation, the modified Becke–Johnson exchange potential is also used to improve the direct X→X band gap value. Furthermore, the elastic constants and related elastic moduli confirm its stability and brittle behaviour in the type I structure. The influence of pressure on Cij constants, bulk modulus B, Cauchy pressure, Poisson ratio ν, shear modulus, B/G ratio and anisotropy factor A are analysed. Additionally, the strong absorption is extended between the visible domain and that of the ultraviolet is predicted.

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Authors and Affiliations

  1. Laboratory of Physical Chemistry of Advanced Materials (LPCMA), University of DjillaliLiabes, BP 89, 22000, Sidi-Bel-Abbes, Algeria

    Walid Belkilali, Fadila Belkharroubi, Mohammed Ameri, Lamia Drici & Ibrahim Ameri

  2. Department of Physics, University Center Ahmed Zabana, 48000, Relizane, Algeria

    Walid Belkilali

  3. Genius Physics Department, Faculty of Physics, University of Sciences and Technology USTO-MB, 31000, Oran, Algeria

    Fadila Belkharroubi

  4. Applications of Plasma, Electrostatics and Electromagnetic Compatibility, University of Djillali Liabes, BP 89, 22000, Sidi-Bel-Abbes, Algeria

    Nadia Ramdani

  5. Institute of Science and Technology, University Center Ahmed Zabana, 48000, Relizane, Algeria

    Fethi Boudahri

  6. Faculty of Technology, Manufacturing Engineering Laboratory of Tlemcen (MELT), B.P. 230, 13000, Tlemcen, Chetouane, Algeria

    Fethi Boudahri

  7. Physico-chemical Studies Laboratory, University of Saida-Dr. Moulay, Tahar, Algeria

    Friha Khelfaoui

  8. Laboratoire de Physique des Matériaux et fluides (LPMF), Université des Sciences et de la Technologie d’Oran, USTO, Oran, Algeria

    Kadda Amara & Saliha Azzi

  9. École Supérieure en Sciences Biologiques d’Oran (ESSBO), BP 1042, Saim Mohamed, 31003, Oran, Algeria

    Saliha Azzi

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

    Y. Al-Douri

  11. Department of Mechatronics Engineering, Faculty of Engineering and Natural Sciences, Bahcesehir University, 34349, Istanbul, Besiktas, Turkey

    Y. Al-Douri

  12. Physics Department, Faculty of Science, University of Sidi-Bel-Abbes, 22000, Sidi-Bel-Abbes, Algeria

    Y. Al-Douri

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  1. Walid Belkilali
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Belkilali, W., Belkharroubi, F., Ameri, M. et al. Theoretical investigations of structural, mechanical, electronic and optical properties of NaScSi alloy. emergent mater. 4, 1465–1477 (2021). https://doi.org/10.1007/s42247-021-00221-6

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