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<p>The thermomagnetic, electronic, structural, and mechanical properties of the Fe<sub>2</sub>MnAs<sub>1−x</sub>Si<sub>x</sub> (x = 0, 0.25, 0.5, 0.75, and 1.0) full Heusler alloys were investigated using Monte Carlo simulation (MCs) and density functional theory (DFT). Both the pure and doped structures exhibit the L2<sub>1</sub> prototype, and there is a noticeable decline in the lattice parameter as the Si concentration increases. Electronic analysis was performed using Wien2k and the calculations were conducted using the full-potential linearized augmented plane wave (FP-LAPW) method implementing various approximations including GGA-PBE, mBJ-GGA, GGA + U, and PBEsol (GGAsol). Studying exchange coupling parameters revealed that ferromagnetic states primarily arise from the interactions between Fe–Mn and Fe–Fe in both pure and doped structures. The resultant Curie temperature ranged from 215 to 490&#xa0;K by investigating the magnetic properties. Additionally, different mechanical properties such as Poisson’s ratio, linear compressibility, anisotropy parameter, shear, bulk, and Young’s modulus were examined for all the structures.</p>

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Mechanical, structural, electronic, magnetic, and thermomagnetic properties of the full-Heusler Fe2MnAs1−xSix alloy using DFT and Monte Carlo simulation

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年2月12日

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  • Maen Gharaibeh,
  • Amer Almahmoud,
  • Ali Almahmoud,
  • Abdalla Obeidat

摘要

The thermomagnetic, electronic, structural, and mechanical properties of the Fe2MnAs1−xSix (x = 0, 0.25, 0.5, 0.75, and 1.0) full Heusler alloys were investigated using Monte Carlo simulation (MCs) and density functional theory (DFT). Both the pure and doped structures exhibit the L21 prototype, and there is a noticeable decline in the lattice parameter as the Si concentration increases. Electronic analysis was performed using Wien2k and the calculations were conducted using the full-potential linearized augmented plane wave (FP-LAPW) method implementing various approximations including GGA-PBE, mBJ-GGA, GGA + U, and PBEsol (GGAsol). Studying exchange coupling parameters revealed that ferromagnetic states primarily arise from the interactions between Fe–Mn and Fe–Fe in both pure and doped structures. The resultant Curie temperature ranged from 215 to 490 K by investigating the magnetic properties. Additionally, different mechanical properties such as Poisson’s ratio, linear compressibility, anisotropy parameter, shear, bulk, and Young’s modulus were examined for all the structures.