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<p>In this paper, first-principles electronic, mechanical, optical, and thermodynamic properties of the Fe<sub>2</sub>Se and Fe<sub>2</sub>Bi compounds are investigated in detail within the framework of density functional theory. Our calculations demonstrate that both compounds energetically favor an FM ground state and exhibit pronounced half-metallic character. The spin-down channel remains completely metallic, while the spin-up channel exhibits semiconducting behavior. From a mechanical perspective, Fe<sub>2</sub>Se is mechanically stable, with higher stiffness and lower compressibility than Fe<sub>2</sub>Bi. The optical response, with strong activity in the low-energy region due to high absorption, extends into the UV-visible range. The contrast between the two spin channels directly reflects half-metallicity. The thermodynamic results indicate good thermal stability over a wide range of temperature and pressure, while the heat capacity and entropy trends agree well with Debye theory. The combination of structural stability, robust magnetism, and half-metallic behavior underscores the potential of Fe<sub>2</sub>Se and Fe<sub>2</sub>Bi for spintronics and devices operating under severe thermal and mechanical conditions.</p>

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DFT-based study of ferromagnetic Fe2Se and Fe2Bi Heusler alloys

  • 期刊论文

  • 发表日期：

    2026年5月20日

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  • L. Boughlima,
  • A. Jabar,
  • L. Bahmad,
  • L. B. Drissi,
  • R. Ahl Laamara

摘要

In this paper, first-principles electronic, mechanical, optical, and thermodynamic properties of the Fe2Se and Fe2Bi compounds are investigated in detail within the framework of density functional theory. Our calculations demonstrate that both compounds energetically favor an FM ground state and exhibit pronounced half-metallic character. The spin-down channel remains completely metallic, while the spin-up channel exhibits semiconducting behavior. From a mechanical perspective, Fe2Se is mechanically stable, with higher stiffness and lower compressibility than Fe2Bi. The optical response, with strong activity in the low-energy region due to high absorption, extends into the UV-visible range. The contrast between the two spin channels directly reflects half-metallicity. The thermodynamic results indicate good thermal stability over a wide range of temperature and pressure, while the heat capacity and entropy trends agree well with Debye theory. The combination of structural stability, robust magnetism, and half-metallic behavior underscores the potential of Fe2Se and Fe2Bi for spintronics and devices operating under severe thermal and mechanical conditions.