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First-Principles Calculations to Investigate Structural, Electronic, Elastic, Magnetic, and Thermodynamic Properties of Full-Heusler Rh2MnZ (Z = Zr, Hf)

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Abstract

The structural, electronic, elastic, magnetic, and thermodynamic properties of two new Heusler alloys Rh2MnZ (Z = Zr, Hf) are studied based on the first principal calculation using the scheme of the generalized gradient approximation (GGA) of density function theory. The investigation was carried out in ferromagnetic (FM), anti-ferromagnetic (AFM), and the non-magnetic (NM) phases of the Cu2MnAl-type structure (regular structure) and Hg2CuTi-type-structure (inverse structure). Both alloys were found to be more stable in the ferromagnetic phase of the Cu2MnAl-type structure. The equilibrium lattice parameter in this structure is equal to 6.39 Ǻ for Rh2MnZr and 6.35 Ǻ for Rh2MnHf. The electronic properties reveled the metallic nature of the Heusler Rh2MnZ (Z = Zr, Hf) alloys. The interpretation of the elastic properties confirmed the elastic stability of the two alloys in the studied structure with a good agreement between the resulting bulk modulus from the structural properties and that of resulting from the elastic properties. Other elastic parameters such as modulus B, shear modulus G, Young’s modulus E, Poisson’s ratio (ν) and Pugh’s ratio B/G, and the Zener anisotropy parameter A showed that the Rh2MnZ (Z = Zr, Hf) alloys are slightly deformed. They show high rigidity, anisotropic, and little deformation and behave in ductile way. The magnetic properties confirmed the ferromagnetic state of both compounds with computed total magnetic moment equal to 4.76 μB for Rh2MnZr and 4.60 μB for Rh2MnHf. The thermodynamic parameters were evaluated with various temperatures between 0 and 1200 K and a pressure from 0 to 50 GPa using the quasi-harmonic Debye model.

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Authors and Affiliations

  1. Department of Physics, Faculty of Exact Sciences, University Djillali Liabes of Sidi-Bel-Abbes, 22000, Sidi-Bel-Abbes, Algeria

    Amal Mentefa, Fatima Zohra Boufadi, Mohammed Ameri, FerielOuarda Gaid & Loubna Bellagoun

  2. Laboratory of Physics and Chemistry of Advanced Materials LPCMA, University Djillali Liabes of Sidi-Bel-Abbes, 22000, Sidi-Bel-Abbes, Algeria

    Amal Mentefa, Fatima Zohra Boufadi, Mohammed Ameri, FerielOuarda Gaid & Loubna Bellagoun

  3. Khawarizmi International College, Al Ain, United Arab Emirates

    Ali Abu Odeh

  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

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  1. Amal Mentefa
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  2. Fatima Zohra Boufadi
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  3. Mohammed Ameri
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  7. Y. Al-Douri
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Mentefa, A., Boufadi, F.Z., Ameri, M. et al. First-Principles Calculations to Investigate Structural, Electronic, Elastic, Magnetic, and Thermodynamic Properties of Full-Heusler Rh2MnZ (Z = Zr, Hf). J Supercond Nov Magn 34, 269–283 (2021). https://doi.org/10.1007/s10948-020-05741-6

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