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<p>Spin-polarized first-principles calculations were performed using the generalized gradient approximation with the Hubbard U correction (GGA+U) to gain a thorough understanding of the structural, electronic, thermodynamic, and thermoelectric properties of iron-based half-Heusler alloys. An extensive study was conducted in order to determine their ground states under identical computational configurations. The obtained ground states calculated from the optimized lattice parameters are in excellent agreement with previous studies. The compounds under investigation have an electronic bandgap ranging from 1.021&#xa0;eV to 1.293&#xa0;eV in the spin-down channel, indicating strong ferromagnetic half-metallic behavior essential for spintronics. Furthermore, the thermodynamic parameters for CoFe(P, As, Sb) half-Heusler alloys were investigated and analyzed using the quasi-harmonic model. The temperature dependence of the thermoelectric properties, including the Seebeck coefficient and electrical and thermal conductivity coefficients, was computed using the Boltzmann transport theory in the temperature range of 200–800&#xa0;K. Thus, the current study suggests that these iron-based half-Heusler structures have great potential for improving spintronic and thermoelectric device performance.</p>

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Exploring the Thermodynamic and Thermoelectric Characteristics of Mechanically Stable Iron-Based Ferromagnetic Half-Metallic CoFe (P, AS, Sb) Compounds: A Computational Perspective

  • 期刊论文

  • 发表日期：

    2026年4月9日

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  • Raed H. Althomali,
  • Arslan Zulfiqar,
  • Rizwan Ul Hassan,
  • Khalid A. Alamry,
  • Mahmoud A. Hussein,
  • Muhammad Zulfiqar

摘要

Spin-polarized first-principles calculations were performed using the generalized gradient approximation with the Hubbard U correction (GGA+U) to gain a thorough understanding of the structural, electronic, thermodynamic, and thermoelectric properties of iron-based half-Heusler alloys. An extensive study was conducted in order to determine their ground states under identical computational configurations. The obtained ground states calculated from the optimized lattice parameters are in excellent agreement with previous studies. The compounds under investigation have an electronic bandgap ranging from 1.021 eV to 1.293 eV in the spin-down channel, indicating strong ferromagnetic half-metallic behavior essential for spintronics. Furthermore, the thermodynamic parameters for CoFe(P, As, Sb) half-Heusler alloys were investigated and analyzed using the quasi-harmonic model. The temperature dependence of the thermoelectric properties, including the Seebeck coefficient and electrical and thermal conductivity coefficients, was computed using the Boltzmann transport theory in the temperature range of 200–800 K. Thus, the current study suggests that these iron-based half-Heusler structures have great potential for improving spintronic and thermoelectric device performance.