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Computational Study of the Structural, Mechanical, Electronic, Half-Metallic, and Magnetic Properties of CoCrYZ (Z = In, Sn, Tl, and Pb) Quaternary Heusler Alloys

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Abstract

The structural, electronic, half-metallic (HM), and elastic properties of the new quaternary Heusler (QH) CoCrYZ (Z = In, Sn, Tl, and Pb) were investigated using density functional theory (DFT). It is found that these materials have 100% spin polarization (SP) and satisfy the Slater-Pauling rule. The magnetic moments of the alloys CoCrYIn and CoCrYTl are 3.00 μB, and the magnetic moments of the materials CoCrYSn and CoCrYPb are 4.00 μB. The calculated Cauchy pressure (Cp), Pugh ratio (B/G), Poisson’s ratio (v) indicate that the alloys CoCrYIn and CoCrYTl are brittle materials, while CoCrYSn and CoCrYPb are elastic ductile materials, and the anisotropy coefficient (A) indicate that the four alloys are anisotropic. The CoCrYZ (Z = In, Sn, Tl, and Pb) alloys exhibit mechanically stable and the phonon curve patterns indicate dynamic stability. The tetragonal deformation test shows that the cubic phases of the four alloys are their ground state. The total magnetic moments of the four alloys remain constant when stress is applied, indicating their more robust HM properties. These QH alloys were calculated theoretically and the results obtained, such as 100% SP, mechanical properties, thermodynamic properties, and stability of the half-metallicity, make this Heusler alloy a potential candidate material for spintronic and thermoelectric devices.

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Funding

This work is supported by the Program for Science and Technology Innovation Team in Colleges of Hubei Province (Grant No. T2021012), the Doctoral Scientific Research Foundation of Hubei University of Automotive Technology (Grant No. BK201804), and the Hubei Key Laboratory of Critical Materials of New Energy Vehicles (Hubei University of Automotive Technology, Grant No. QCCLSZK2021A04).

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Authors and Affiliations

  1. School of Mathematics, Physics and Optoelectronic Engineering, Hubei University of Automotive Technology, Shiyan, 442002, China

    Q. Yu, H. M. Huang, H. J. Wang, S. T. Xue, J. T. Yang, C. J. Xu, R. Tong & S. J. Luo

  2. Advanced Functional Material and Photoelectric Technology Research Institution, Hubei University of Automotive Technology, Shiyan, 442002, China

    H. M. Huang, J. T. Yang, R. Tong & S. J. Luo

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  1. Q. Yu
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Yu, Q., Huang, H.M., Wang, H.J. et al. Computational Study of the Structural, Mechanical, Electronic, Half-Metallic, and Magnetic Properties of CoCrYZ (Z = In, Sn, Tl, and Pb) Quaternary Heusler Alloys. J Supercond Nov Magn 35, 2837–2850 (2022). https://doi.org/10.1007/s10948-022-06315-4

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