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<p>This first-principles investigation confirms that the LiVN half-Heusler compound exhibits half-metallic behavior, characterized by a wide band gap of 3.4&#xa0;eV in the spin-up channel and an optimized lattice parameter of 6.1&#xa0;Å, together with a total magnetic moment of 3&#xa0;μB per formula unit that fully obeys the Slater–Pauling rule, thereby demonstrating robust ferromagnetic ordering. The optical analysis reveals distinct absorption responses across the ultraviolet, visible, and infrared regions, with well-defined features in the dielectric function, refractive index, optical conductivity, reflectivity, and electron energy loss spectra, indicating strong potential for optoelectronic integration. Moreover, the thermoelectric transport properties, including the Seebeck coefficient, electrical conductivity, and power factor, exhibit a pronounced temperature dependence, with enhanced performance at elevated temperatures, underscoring the material’s suitability for energy harvesting and waste-heat recovery. Collectively, these findings establish LiVN as a multifunctional compound with promising applications in spintronics, optoelectronics, and thermoelectric energy systems.</p>

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Computational study of structural stability and electronic properties of the ternary half-Heusler LiVN

  • 期刊论文

  • 发表日期：

    2026年6月21日

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  • Mustafa M. Jaafar,
  • Mudhahir H. Jolan,
  • Nihaya Hadi Abdulwahhab,
  • Mostafa A. Algrifi

摘要

This first-principles investigation confirms that the LiVN half-Heusler compound exhibits half-metallic behavior, characterized by a wide band gap of 3.4 eV in the spin-up channel and an optimized lattice parameter of 6.1 Å, together with a total magnetic moment of 3 μB per formula unit that fully obeys the Slater–Pauling rule, thereby demonstrating robust ferromagnetic ordering. The optical analysis reveals distinct absorption responses across the ultraviolet, visible, and infrared regions, with well-defined features in the dielectric function, refractive index, optical conductivity, reflectivity, and electron energy loss spectra, indicating strong potential for optoelectronic integration. Moreover, the thermoelectric transport properties, including the Seebeck coefficient, electrical conductivity, and power factor, exhibit a pronounced temperature dependence, with enhanced performance at elevated temperatures, underscoring the material’s suitability for energy harvesting and waste-heat recovery. Collectively, these findings establish LiVN as a multifunctional compound with promising applications in spintronics, optoelectronics, and thermoelectric energy systems.