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<p>The electronic structure of Zr₂CoZ (Z = Si, Ge, Sn) Heusler alloys is calculated using first-principles methods with the WIEN2k and VASP codes. Our calculations show that the total energy of Zr<sub>2</sub>CoZ (Z = Si, Ge, Sn) Heusler alloy, in the ferromagnetic state is lower in the L2<sub>1</sub> phase than in the XA phase. The computed elastic constants confirm that all these full Heusler alloys are mechanically stable. These compounds exhibit metallic nature in the L2<sub>1</sub> phase whereas have a half-metallic nature in the XA phase. The energy gap observed in the spin down states of Zr<sub>2</sub>CoSi, Zr<sub>2</sub>CoGe and Zr<sub>2</sub>CoSn is 0.692&#xa0;eV, 0.883&#xa0;eV and 0.67&#xa0;eV in XA phase. Zr<sub>2</sub>CoSi, Zr<sub>2</sub>CoGe, and Zr<sub>2</sub>CoSn are half-metallic ferromagnets with magnetic moments 3.018 µB, 3.09 µB, and 3.11 µB, respectively. The optical parameters like dielectric function, refractive index, absorption coefficient, extinction coefficient and reflectivity are computed. These alloys exhibit high reflectivity values, which suggest their possible applicability in optoelectronic devices. The transport coefficients, Seebeck coefficients, electrical and thermal conductivities and power factor are determined as a function of temperature.</p>

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Magnetic, Curie temperature, optoelectronic and thermoelectric properties of Zirconium based Heusler Alloys

  • 期刊论文

  • 发表日期：

    2025年6月6日

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  • A. Amudhavalli,
  • R. Meenakshi,
  • T. M. Chithresh,
  • M. Manikandan,
  • R. Aram Senthil Srinivasan,
  • R. RajeswaraPalanichamy,
  • K. Iyakutti,
  • Y. Kawazoe

摘要

The electronic structure of Zr₂CoZ (Z = Si, Ge, Sn) Heusler alloys is calculated using first-principles methods with the WIEN2k and VASP codes. Our calculations show that the total energy of Zr2CoZ (Z = Si, Ge, Sn) Heusler alloy, in the ferromagnetic state is lower in the L21 phase than in the XA phase. The computed elastic constants confirm that all these full Heusler alloys are mechanically stable. These compounds exhibit metallic nature in the L21 phase whereas have a half-metallic nature in the XA phase. The energy gap observed in the spin down states of Zr2CoSi, Zr2CoGe and Zr2CoSn is 0.692 eV, 0.883 eV and 0.67 eV in XA phase. Zr2CoSi, Zr2CoGe, and Zr2CoSn are half-metallic ferromagnets with magnetic moments 3.018 µB, 3.09 µB, and 3.11 µB, respectively. The optical parameters like dielectric function, refractive index, absorption coefficient, extinction coefficient and reflectivity are computed. These alloys exhibit high reflectivity values, which suggest their possible applicability in optoelectronic devices. The transport coefficients, Seebeck coefficients, electrical and thermal conductivities and power factor are determined as a function of temperature.