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<p>In this theoretical study, the physical properties of half-Heusler alloys LiCrZ (Z = Ge, Sn, and Sb) are investigated using the full-potential linearized augmented plane wave (FP-LAPW) method within the GGA and TB-mBJ frameworks. The results indicate that all compounds are energetically and mechanically stable in the β-type ferromagnetic crystal structure and exhibit ductile behavior. Analysis of the elastic constants further confirms their mechanical and dynamical stability. Moreover, the electronic structure reveals robust half-metallic ferromagnetism (HMF). The TB-mBJ approach was employed to improve the description of the electronic structure, leading to enhanced band gaps of 1.28&#xa0;eV, 1.05&#xa0;eV, and 2.07&#xa0;eV for LiCrGe, LiCrSn, and LiCrSb, respectively, while preserving their half-metallic nature. The total magnetic moments are integer values of 3 µB for LiCrGe and LiCrSn and 4 µB for LiCrSb, consistent with the modified Slater–Pauling rule, and all compounds exhibit 100% spin polarization at the Fermi level. Furthermore, thermoelectric properties, including the Seebeck coefficient, electrical conductivity, and power factor, were systematically evaluated. The results demonstrate excellent thermoelectric performance, with high Seebeck coefficients and figure-of-merit (ZT) values approaching unity over a wide temperature range, as well as strong optical responses in the visible and and ultraviolet regions, highlighting the potential of these materials promising candidates for spintronic, optoelectronic devices, photovoltaic systems, and other energy conversion technologies.</p>

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The Structural, Elastic, Mechanic, Optoelectronic, Magnetic, and Thermoelectric Properties of New Class p0-d of Half- Heusler Alloys LiCrZ (Z = Ge, Sn and Sb): Ab-initio Study

  • 期刊论文

  • 发表日期：

    2026年3月18日

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  • A. Bahnes,
  • Z. Bahnes,
  • H. Bendjilali,
  • M. Safer,
  • A. Arrar

摘要

In this theoretical study, the physical properties of half-Heusler alloys LiCrZ (Z = Ge, Sn, and Sb) are investigated using the full-potential linearized augmented plane wave (FP-LAPW) method within the GGA and TB-mBJ frameworks. The results indicate that all compounds are energetically and mechanically stable in the β-type ferromagnetic crystal structure and exhibit ductile behavior. Analysis of the elastic constants further confirms their mechanical and dynamical stability. Moreover, the electronic structure reveals robust half-metallic ferromagnetism (HMF). The TB-mBJ approach was employed to improve the description of the electronic structure, leading to enhanced band gaps of 1.28 eV, 1.05 eV, and 2.07 eV for LiCrGe, LiCrSn, and LiCrSb, respectively, while preserving their half-metallic nature. The total magnetic moments are integer values of 3 µB for LiCrGe and LiCrSn and 4 µB for LiCrSb, consistent with the modified Slater–Pauling rule, and all compounds exhibit 100% spin polarization at the Fermi level. Furthermore, thermoelectric properties, including the Seebeck coefficient, electrical conductivity, and power factor, were systematically evaluated. The results demonstrate excellent thermoelectric performance, with high Seebeck coefficients and figure-of-merit (ZT) values approaching unity over a wide temperature range, as well as strong optical responses in the visible and and ultraviolet regions, highlighting the potential of these materials promising candidates for spintronic, optoelectronic devices, photovoltaic systems, and other energy conversion technologies.