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<p>Using the ab initio technique, the structural, elastic, thermodynamic, electronic, and magnetic characteristics of the ternary parent full-Heusler alloys Sc<sub>2</sub>CrAl and Sc<sub>2</sub>CrGa with a Cu<sub>2</sub>MnAl-type structure and their quaternary alloys Sc<sub>2</sub>CrAl<sub>x</sub>Ga<sub>1-x</sub> have been investigated. We have applied the full-potential linearized augmented plane wave (FP-LAPW) approach within the framework of the first-principles density functional theory implemented in the WIEN2k code. According to the calculations, at equilibrium lattice constant, the calculated structural parameters accord well with other theoretical findings. The Voigt-Reuss-Hill averaging scheme is used to calculate the most significant elastic characteristics of Sc<sub>2</sub>CrAl<sub>x</sub>Ga<sub>1-x</sub> alloys, such as the bulk modulus B, shear modulus G, Young’s modulus E, and Poisson’s ratio <i>v</i>. The predicted calculations demonstrate that the alloys under study are elastically stable, ductile, and anisotropic. We have examined the electronic structure, mechanical stability, and magnetism of the quaternary alloy Sc<sub>2</sub>CrAl<sub>x</sub>Ga<sub>1-x</sub>, which have not yet been established. The electronic band structure shows a metallic ferromagnetic character, with Sc and Cr 3d states accounting for the principal contribution. This demonstrates the great potential of Sc<sub>2</sub>CrAl<sub>x</sub>Ga<sub>1-x</sub> (x&#xa0;=&#xa0;1 −&#xa0;0) as a spintronic functional material.</p>

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A Study by Ab Initio Calculation of the Structural, Elastic, Thermodynamic, Electronic, and Magnetic Properties of Quaternary Scandium-Based Full-Heusler Alloys Sc2CrAlxGa1-x (x = 1-0) for Spintronic Applications

  • 期刊论文

  • 发表日期：

    2025年6月8日

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  • Halima Bouchenafa,
  • Boucif Benichou,
  • Badra Bouabdallah,
  • Zakia Nabi

摘要

Using the ab initio technique, the structural, elastic, thermodynamic, electronic, and magnetic characteristics of the ternary parent full-Heusler alloys Sc2CrAl and Sc2CrGa with a Cu2MnAl-type structure and their quaternary alloys Sc2CrAlxGa1-x have been investigated. We have applied the full-potential linearized augmented plane wave (FP-LAPW) approach within the framework of the first-principles density functional theory implemented in the WIEN2k code. According to the calculations, at equilibrium lattice constant, the calculated structural parameters accord well with other theoretical findings. The Voigt-Reuss-Hill averaging scheme is used to calculate the most significant elastic characteristics of Sc2CrAlxGa1-x alloys, such as the bulk modulus B, shear modulus G, Young’s modulus E, and Poisson’s ratio v. The predicted calculations demonstrate that the alloys under study are elastically stable, ductile, and anisotropic. We have examined the electronic structure, mechanical stability, and magnetism of the quaternary alloy Sc2CrAlxGa1-x, which have not yet been established. The electronic band structure shows a metallic ferromagnetic character, with Sc and Cr 3d states accounting for the principal contribution. This demonstrates the great potential of Sc2CrAlxGa1-x (x = 1 − 0) as a spintronic functional material.