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Theoretical investigation of structural, electronic, elastic, magnetic, thermodynamic, and thermoelectric properties of Ru2MnNb Heusler alloy: FP-LMTO method

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Abstract

This study investigates the structural stability, electronic, elastic, magnetic, thermodynamic, and thermoelectric properties of Ru2MnNb alloy by employing first-principles calculations based on the density functional theory (DFT). Using the generalized gradient approximation (GGA), it is found that the Ru2MnNb alloy is stable in the ferromagnetic (FM) state of Cu2MnAl type structure. The electronic results indicate that Ru2MnNb is a metal and has a conductive character; its magnetic moment is found to be 4.13 (μB). It is also found to be elastically stable and ductile. The thermodynamic properties of Ru2MnNb, such as volume variation (V), compressibility modulus (B), Debye temperature, thermal expansion (흰), specific capacity (Cp), and thermal capacity (Cv), are obtained by quasi-harmonic Debye model. At the end, the dependence of Seebeck coefficient (S), power factor, and figure of merit (ZT) on the Fermi level are investigated.

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Authors and Affiliations

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

    Feriel Ouarda GAID, Fatima Zohra BOUFADI, Nadjia Tayebi, Mohammed AMERI, Amel MENTEFA & Loubna BELLAGOUN

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

    Feriel Ouarda GAID, Fatima Zohra BOUFADI, Nadjia Tayebi, Mohammed AMERI, Amel MENTEFA & 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, Besiktas, 34349, Istanbul, Turkey

    Y. Al-Douri

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

    Y. Al-Douri

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  1. Feriel Ouarda GAID
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  2. Fatima Zohra BOUFADI
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GAID, F.O., BOUFADI, F.Z., Tayebi, N. et al. Theoretical investigation of structural, electronic, elastic, magnetic, thermodynamic, and thermoelectric properties of Ru2MnNb Heusler alloy: FP-LMTO method. emergent mater. 5, 1065–1073 (2022). https://doi.org/10.1007/s42247-021-00229-y

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  • DOI: https://doi.org/10.1007/s42247-021-00229-y

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