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<p>We have investigated the structural, elastic, electronic, magnetic, and optical properties of RhVZ (Z = Bi, Te, and Tl) half-Heusler compounds. The theoretical calculations were performed within the framework of density functional theory (DFT) employing the full-potential linearized augmented plane wave (FP-LAPW) method. To account for exchange–correlation effects, the Perdew-Burke-Ernzerhof (PBE) formulation of the generalized gradient approximation (GGA) was utilized for structural and elastic properties, while the Tran and Blaha modified Becke-Johnson (TB-mBJ) potential was applied for more accurate electronic, magnetic, and optical analyses. Our results show that these compounds are structurally stable. All three compounds exhibit ductile behavior and elastic anisotropy. The electronic analyses reveal that RhVBi exhibits a spin-down band gap of 0.95&#xa0;eV (Γ–X) within the TB-mBJ approximation, confirming its half-metallic nature, while RhVTe shows semiconducting behavior with indirect spin-down and spin-up gaps of 0.93&#xa0;eV (Γ–X) and 0.62&#xa0;eV (L–X), respectively. In contrast, RhVTl exhibits metallic behavior. The total magnetic moments (<i>M</i><sub><i>tot</i></sub>) for the ferromagnetic RhVBi and RhVTe compounds are 1<i>μ</i><sub><i>B</i></sub> and 2<i>μ</i><sub><i>B</i></sub>, respectively. Additionally, key optical properties including the absorption coefficient, refractive index, reflectivity, and energy loss function were examined up to 14&#xa0;eV. These results demonstrate the potential of RhVZ (Z = Bi, Te) half-Heusler alloys as promising candidates for spintronic and optoelectronic applications.</p>

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First-principles calculations to investigate structural, elastic, electronic, magnetic, and optical properties of half-Heusler alloys RhVZ (Z = Bi, Te, Tl): using GGA and TB-mBJ potentials

  • 期刊论文

  • 发表日期：

    2025年12月19日

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  • A. Bahlouli,
  • R. Arar,
  • M. Bachiri,
  • M. Caid,
  • D. Rached,
  • H. Rached,
  • H. Mansour,
  • Y. Rached

摘要

We have investigated the structural, elastic, electronic, magnetic, and optical properties of RhVZ (Z = Bi, Te, and Tl) half-Heusler compounds. The theoretical calculations were performed within the framework of density functional theory (DFT) employing the full-potential linearized augmented plane wave (FP-LAPW) method. To account for exchange–correlation effects, the Perdew-Burke-Ernzerhof (PBE) formulation of the generalized gradient approximation (GGA) was utilized for structural and elastic properties, while the Tran and Blaha modified Becke-Johnson (TB-mBJ) potential was applied for more accurate electronic, magnetic, and optical analyses. Our results show that these compounds are structurally stable. All three compounds exhibit ductile behavior and elastic anisotropy. The electronic analyses reveal that RhVBi exhibits a spin-down band gap of 0.95 eV (Γ–X) within the TB-mBJ approximation, confirming its half-metallic nature, while RhVTe shows semiconducting behavior with indirect spin-down and spin-up gaps of 0.93 eV (Γ–X) and 0.62 eV (L–X), respectively. In contrast, RhVTl exhibits metallic behavior. The total magnetic moments (Mtot) for the ferromagnetic RhVBi and RhVTe compounds are 1μB and 2μB, respectively. Additionally, key optical properties including the absorption coefficient, refractive index, reflectivity, and energy loss function were examined up to 14 eV. These results demonstrate the potential of RhVZ (Z = Bi, Te) half-Heusler alloys as promising candidates for spintronic and optoelectronic applications.