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First principles study of structural, elastic, electronic, magnetic and thermoelectric properties of ZrRhYZ (Y = Hf, La; Z = Al, Ga, In) quaternary Heusler alloys

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Abstract

The structural, mechanical, electronic structure, magnetic, and thermoelectric properties of ZrRhYZ (Y = Hf, La; Z = Al, Ga, In) quaternary Heusler alloys at normal pressure are studied using first-principles calculations employing density functional theory. The predicted mechanical properties of these alloys show that they are mechanically stable. At normal pressure, the electronic structure of ZrRhYZ (Y = Hf, La; Z = Al, Ga, In) quaternary Heusler alloys suggests that they are half-metallic ferromagnets. In the LiMgPdSn type crystal structure, the alloys ZrRhYZ (Y = Hf, La; Z = Al, Ga, In) have total magnetic moments of 2 μB and 1 μB, respectively, and follow the Slater–Pauling 18-electron-rule. The Seebeck coefficients, electrical conductivity, thermal conductivity, and power factor are calculated using the Boltzmann transport theory at room temperature to understand their thermoelectric properties better.

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Data availability statement

The datasets generated and analysed during the current study are not publicly available due to privacy or ethical restrictions but are available from the corresponding author on reasonable request.

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Authors and Affiliations

  1. Department of Physics, N.M.S.S. Vellaichamy Nadar College, Madurai Kamaraj University, Madurai, Tamilnadu, 625019, India

    R. RajeswaraPalanichamy

  2. Department of Physics, Government College of Engineering, Tirunelveli, Tamilnadu, 627007, India

    R. Meenakshi

  3. Department of Basic Science, Government Polytechnic College, Thoothukudi, Tamilnadu, 628008, India

    R. Aram Senthil Srinivasan

  4. Department of Physics, Mannar Thirumalai Naicker College, Madurai Kamaraj University, Madurai, Tamilnadu, 625601, India

    A. Amudhavalli

  5. Department of Physics and Nanotechnology, SRM Institute of Science and Technology, Chennai, Tamilnadu, 603203, India

    K. Iyakutti

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Meenakshi, R., Srinivasan, R.A.S., Amudhavalli, A. et al. First principles study of structural, elastic, electronic, magnetic and thermoelectric properties of ZrRhYZ (Y = Hf, La; Z = Al, Ga, In) quaternary Heusler alloys. Eur. Phys. J. Plus 137, 1159 (2022). https://doi.org/10.1140/epjp/s13360-022-03388-x

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