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Calculation of the mechanical and magnetic stability of the full Heusler alloys Ru2MnX (X = Ta, V): using ab initio approach

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Abstract

The first principal calculation of structural magneto-electric, elastic, thermoelectric, and thermodynamic properties of Ru2MnX (X = Ta, V) alloys using FP-LMTO method based on density functional theory (DFT) implemented with generalized gradient approximation (GGA) has been interpreted in detail in this paper. The investigations of the structural properties show that the two studied HAs share more energetically stable in the ferromagnetic ground state of L21-type structure. Our electronic results such as band structure and density of state obtained using GGA approximation indicate that Ru2MnTa and Ru2MnV alloys perform a metallic behavior around the Fermi level; they also satisfy the Slater-Pauling rule with both magnetic moment values of 4.12 μB for Ru2MnTa alloy and 3.99 μB for Ru2MnV. The interpreted elastic criteria confirm the mechanical stability of the two HAs which are investigated with good agreement. For thermodynamic property, the volume change (V), bulk modulus (B), heat capacity (Cv), and Debye temperature are gotten by model of Debye quasi-harmonic. Additionally, the thermoelectric properties that have been investigated show that our materials are promoters for thermal applications because of the figure of merit value.

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Acknowledgements

Dr. Boufadi F.Z. expresses his gratitude to all the authors for their contributions. The University Djillali Liabes of Sidi Bel Abbes (two research project PRFU—B00L02UN220120180016 and B00L02UN220120220013) sponsored this work.

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Authors and Affiliations

  1. Materials and Catalysis Laboratory, Faculty of Exact Sciences, Djillali Liabès University of Sidi Bel Abbes, Sidi Bel Abbès, Algeria

    Boufadi Fatima Zohra, Feriel Ouarda Gaid, Mentefa Amal & Bellagoun Loubna

  2. Faculty of Sciences and Technology, University Belhadj Bouchaib, BP 284, 46000, Ain-Temouchent, Algeria

    Bensaid Djillali

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  1. Boufadi Fatima Zohra
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  2. Feriel Ouarda Gaid
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Zohra, B.F., Gaid, F.O., Amal, M. et al. Calculation of the mechanical and magnetic stability of the full Heusler alloys Ru2MnX (X = Ta, V): using ab initio approach. emergent mater. 6, 927–941 (2023). https://doi.org/10.1007/s42247-022-00438-z

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