First principles study of structural, elastic, electronic, magnetic and thermoelectric properties of ZrRhYZ (Y = Hf, La; Z = Al, Ga, In) quaternary Heusler alloys
Department of Physics, N.M.S.S. Vellaichamy Nadar College, Madurai Kamaraj University, 625019, Madurai, Tamilnadu, India
2 Department of Physics, Government College of Engineering, 627007, Tirunelveli, Tamilnadu, India
3 Department of Basic Science, Government Polytechnic College, 628008, Thoothukudi, Tamilnadu, India
4 Department of Physics, Mannar Thirumalai Naicker College, Madurai Kamaraj University, 625601, Madurai, Tamilnadu, India
5 Department of Physics and Nanotechnology, SRM Institute of Science and Technology, 603203, Chennai, Tamilnadu, India
Accepted: 12 October 2022
Published online: 20 October 2022
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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