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First-principles calculations to investigate magnetic and thermodynamic properties of new multifunctional full-Heusler alloy Co2TaGa

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Abstract

The structural, elastic, electronic, magnetic and thermodynamic properties of Co2TaGa full-Heusler alloy are investigated using density functional theory-based full-potential linearized augmented plane waves method. Our results present Co2TaGa full-Heusler in CuHg2Ti-type structure FM phase that is mechanically and dynamically stable at pressure. The negative formation energy of Co2TaGa is −1.516 eV that can be synthesized experimentally. The electronic properties of 3d transition metal-based full-Heusler compound Co2TaGa are calculated within Perdew–Burke–Ernzerhof generalized gradient approximation. Co2TaGa is predicted to be half-metallic ferrimagnet with an indirect band gap and 100% spin polarization. The calculated total magnetic moment is 2 μB, which is mainly determined by Co partial moment, and total spin magnetic moment is in conformity with Slater–Pauling rule Mt that gives a simple function of valence electrons number, Zt, formulated as Mt = Zt − 18.

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Authors and Affiliations

  1. Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, BP 89, 22000, Sidi-Bel-Abbes, Algeria

    M. Ayad, F. Belkharroubi, F. Z. Boufadi, M. Khorsi, M. K. Zoubir, M. Ameri, K. Bidai & D. Bensaid

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

    F. Z. Boufadi, M. Ameri & I. Ameri

  3. University Research Center, Cihan University Sulaimaniya, Sulaimaniya, 46002, Iraq

    Y. Al-Douri

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

    Y. Al-Douri

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

    Y. Al-Douri

  6. Department of Biology, Faculty of Science of Nature and Life, University of Mascara, 29000, Mascara, Algeria

    K. Bidai

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  1. M. Ayad
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  2. F. Belkharroubi
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Correspondence to Y. Al-Douri.

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Ayad, M., Belkharroubi, F., Boufadi, F.Z. et al. First-principles calculations to investigate magnetic and thermodynamic properties of new multifunctional full-Heusler alloy Co2TaGa. Indian J Phys 94, 767–777 (2020). https://doi.org/10.1007/s12648-019-01518-3

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