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<p>The full potential-linear augmented plane wave (FP-LAPW) approach, as implemented in the WIEN2k code, was used to investigate MCrPb (M = Hf, Zr) half-Heusler compounds within the framework of density functional theory (DFT). The purpose of this study was to explore the structural, mechanical, electronic, magnetic and optical properties of the half-Heusler alloys. At equilibrium lattice constant, elastic properties like bulk, shear and Young’s moduli, Poisson’s and Pugh’s ratios were calculated for HfCrPb and ZrCrPb half-Heusler compounds. Both the alloys exhibit a bandgap in the majority-spin channel, while the minority-spin channels are conducting, revealing a half-metallic ferromagnetic nature of the compounds. The total magnetic moment is determined to be 4 µ<sub>B</sub> for both the compounds. Optical properties, such as dielectric constants, absorption coefficient, conductivity and reflectivity, were also calculated. The electronic and optical characteristics of the compounds support their potential for spintronics applications.</p>

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First-principles study of mechanical, half-metallicity, magnetic and optical properties of MCrPb (M = Hf, Zr) half-Heusler compounds

  • 期刊论文

  • 发表日期：

    2026年2月12日

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  • Salma Zahan,
  • Kanij Fatima,
  • M H R Khan,
  • Mohammad Abdur Rashid

摘要

The full potential-linear augmented plane wave (FP-LAPW) approach, as implemented in the WIEN2k code, was used to investigate MCrPb (M = Hf, Zr) half-Heusler compounds within the framework of density functional theory (DFT). The purpose of this study was to explore the structural, mechanical, electronic, magnetic and optical properties of the half-Heusler alloys. At equilibrium lattice constant, elastic properties like bulk, shear and Young’s moduli, Poisson’s and Pugh’s ratios were calculated for HfCrPb and ZrCrPb half-Heusler compounds. Both the alloys exhibit a bandgap in the majority-spin channel, while the minority-spin channels are conducting, revealing a half-metallic ferromagnetic nature of the compounds. The total magnetic moment is determined to be 4 µB for both the compounds. Optical properties, such as dielectric constants, absorption coefficient, conductivity and reflectivity, were also calculated. The electronic and optical characteristics of the compounds support their potential for spintronics applications.