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Theoretical Prediction of Structural, Magnetic and Electronic Properties of a New SiRbCa Heusler Alloy

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Abstract

Density functional theory (DFT) within the full-potential linearized augmented plane waves (FP-LAPW) method have been employed to investigate the structural, electronic and magnetic properties of a new half-Heusler SiRbCa alloy in its three crystalline phases (α, β and γ) using two alternative approximations; GGA-PBE and mBJ-GGA-PBE that account for spin polarization. For the three phases α, β and γ of half-Heusler SiRbCa alloy, we have observed that the ferromagnetic phase is energetically beneficial relative to the magnetic phase, which is most stable for the three phases. Band structure and density of state calculations using GGA-PBE and mBJ-GGA-PBE are illustrated, the half-Heusler SiRbCa alloy behaves as a semiconductor for the majority of its spins and metal for the minority of its spins, giving a unique half-metallic nature. This approximation maintains the properties of having a direct fundamental gap of X → X.

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Authors and Affiliations

  1. Physico-chemistry of Advanced Materials Laboratory, University of Djillali Liabès, BP 89, Sidi Bel- Abbès, 22000, Algeria

    Tayebi Nadjia, Ameri Mohammed, Ameri Ibrahim & Blaha Lamia Farah

  2. Modeling and Simulation in Materials Science Laboratory, University of Djillali Liabès, BP 89, Sidi Bel- Abbès, 22000, Algeria

    Lilia Beldi

  3. Department of Applied Physics and Astronomy, College of Sciences, University of Sharjah, P.O. Box 27272, Sharjah, United Arab Emirates

    Y. Al-Douri

  4. Department of Mechanical Engineering, Faculty of Engineering, Piri Reis University, Eflatun Sk. No: 8, Tuzla, Istanbul, 34940, Turkey

    Y. Al-Douri

  5. Nanotechnology and Catalysis Research Centre, University of Malaya, Kuala Lumpur, 50603, Malaysia

    Y. Al-Douri

  6. Academic Support Department, Abu Dhabi Polytechnic, P.O. Box 111499, Al Ain, United Arab Emirates

    Ali Abu Odeh

  7. Laboratory for Developing New Materials and their Characterizations, Ferhat Abbas University - Setif 1, Setif, 19000, Algeria

    A. Bouhemadou

  8. Electromechanical Engineering Department, Engineering College, University of Samarra, Samarra, 34010, Iraq

    Riyadh A. Al-Samarai

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  1. Tayebi Nadjia
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  6. Y. Al-Douri
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Correspondence to Y. Al-Douri.

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Nadjia, T., Beldi, L., Mohammed, A. et al. Theoretical Prediction of Structural, Magnetic and Electronic Properties of a New SiRbCa Heusler Alloy. Chemistry Africa 7, 1619–1628 (2024). https://doi.org/10.1007/s42250-023-00836-8

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