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Structural, Electronic, Magnetic, and Mechanical Properties of Ru2CrAl Full Heusler with the 3d Transition Metal Elements: DFT Calculation

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Abstract

Using the density functional theory (DFT) based on full-potential linearized augmented plane wave (FP-LAPW) method, we computed the structural, electronic, and elastic properties of Ru2CrAl Heusler alloy, with L21 cubic structure. We calculated the lattice constants, partial, and total spin magnetic moments within the general gradient approximation method (GGA) and GGA+U (U: Hubbard parameter). Moreover, we applied the modified Becke–Johnson approximation (mBj) to study the electronic characteristics. The calculated densities of states (DOS) of this alloy show a semi-metallic behavior with a real gap at Fermi level (EF) by the GGA and the mBj approximations, whereas where using the GGA+U approach, the Ru2CrAl exhibit a near half metallic with an indirect pseudogap. We also calculated the mechanical properties using the Charpin model integrated in the Wien2k software. We note that this compound is mechanically stable. The obtained results indicate that this ternary alloy is attractive candidate in spintronic sector.

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Funding

This work is supported by the Algerian University research project (PRFU) under grant Number B00L02UN200120200001 and the General Directorate for Scientific Research and Technological Development (DGRSDT), Algeria.

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Authors and Affiliations

  1. Département de matériaux et développement durable, Faculté des sciences exactes, Université de Djillali Liabes, 22000, Sidi Bel Abbès, Algeria

    Yahia Mennad

  2. Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, 22000, Sidi Bel Abbes, Algeria

    Ali Bentouaf

  3. Faculty of Technology, University of Dr. Moulay Tahar, 20000, Saida, Algeria

    Ali Bentouaf

  4. Faculty of Exact Sciences, Djillali Liabès University, 22000, Sidi Bel Abbès, Algeria

    Halima Sadok Cherif

  5. Faculty of Sciences and Technology, Mustapha Stambouli University, 29000, Mascara, Algeria

    Hadj Baltache

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  1. Yahia Mennad
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  2. Ali Bentouaf
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  4. Hadj Baltache
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Correspondence to Ali Bentouaf.

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Mennad, Y., Bentouaf, A., Cherif, H.S. et al. Structural, Electronic, Magnetic, and Mechanical Properties of Ru2CrAl Full Heusler with the 3d Transition Metal Elements: DFT Calculation. J Supercond Nov Magn 34, 1941–1948 (2021). https://doi.org/10.1007/s10948-021-05878-y

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  • DOI: https://doi.org/10.1007/s10948-021-05878-y

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