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<p>The current research presents the investigation of the structural, electronic, magnetic, mechanical, thermodynamic, optical, and thermoelectric properties of the Scandium-based full Heusler alloy Sc<sub>2</sub>VX (X = Si, Ge). The cohesive energies and structural optimizations validate the stability of these alloys in the F‐43&#xa0;m phase and yield the equilibrium lattice parameters. The ground state characteristics and electronic structure were predicted more efficiently by the modified Beckhe-Johnson scheme than by the extended gradient approximation. Based on the band structure analysis, density of state calculations, and spin magnetic moments, a half-metallic character with an indirect spin-up is predicted. The elastic parameters were also depicted to determine the mechanical strength, which conveys the ductile nature of these alloys. Additionally, we used the Debye model to compute the heat capacities, thermal expansion coefficients, and Grüneisen parameters. Furthermore, the materials exhibit impressive absorption coefficients α(ω) in the visible and ultraviolet portions of the spectrum, indicating their suitability for optical and photovoltaic technology applications. Using the Boltzmann transport equations within the DFT framework, thermoelectric parameters like the Seebeck coefficient (S), electrical conductivity (σ), thermal conductivity (κ), and figure of merit (ZT) have been studied. Considerable values for the Seebeck coefficient and figure of merit suggest that Scandium-based alloy is a promising candidate for practical thermoelectric applications.</p>

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Scrutinizing the inherent half-metallicity, electronic structure, mechanical stability, optical and thermoelectric response of d-electron based Sc2VX (X = Si, Ge) Heusler alloys

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年9月30日

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  • Shruti Sharma,
  • Dinesh C. Gupta

摘要

The current research presents the investigation of the structural, electronic, magnetic, mechanical, thermodynamic, optical, and thermoelectric properties of the Scandium-based full Heusler alloy Sc2VX (X = Si, Ge). The cohesive energies and structural optimizations validate the stability of these alloys in the F‐43 m phase and yield the equilibrium lattice parameters. The ground state characteristics and electronic structure were predicted more efficiently by the modified Beckhe-Johnson scheme than by the extended gradient approximation. Based on the band structure analysis, density of state calculations, and spin magnetic moments, a half-metallic character with an indirect spin-up is predicted. The elastic parameters were also depicted to determine the mechanical strength, which conveys the ductile nature of these alloys. Additionally, we used the Debye model to compute the heat capacities, thermal expansion coefficients, and Grüneisen parameters. Furthermore, the materials exhibit impressive absorption coefficients α(ω) in the visible and ultraviolet portions of the spectrum, indicating their suitability for optical and photovoltaic technology applications. Using the Boltzmann transport equations within the DFT framework, thermoelectric parameters like the Seebeck coefficient (S), electrical conductivity (σ), thermal conductivity (κ), and figure of merit (ZT) have been studied. Considerable values for the Seebeck coefficient and figure of merit suggest that Scandium-based alloy is a promising candidate for practical thermoelectric applications.