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Abstract <p>In this study, we present a comprehensive first-principles investigation of the structural, electronic, magnetic, and elastic properties of the full Heusler alloys Ir<sub>2</sub>ScGe and Ir<sub>2</sub>ScGa. Using the full-potential linearized augmented plane-wave method within the generalized gradient approximation, we analyze the stability of these alloys in both the Cu<sub>2</sub>MnAl and Hg<sub>2</sub>CuTi-type structures. Our results reveal that both alloys are structurally stable in the Cu<sub>2</sub>MnAl-type structure, with Ir<sub>2</sub>ScGe exhibiting higher lattice parameters and lower bulk modulus compared to Ir<sub>2</sub>ScGa, indicating a softer material (6.27 Å for Ir<sub>2</sub>ScGa and 6.37 Å for Ir<sub>2</sub>ScGe in the Cu<sub>2</sub>MnAl-type structure), bulk moduli (higher for Ir<sub>2</sub>ScGa at 210.60 GPa compared to 81.71 GPa for Ir<sub>2</sub>ScGe). The study of the electronic properties shows metallic behavior in these materials, without any indication of half-metallicity. The magnetic calculation reveals that Ir<sub>2</sub>ScGa in the Cu<sub>2</sub>MnAl structure exhibits no net magnetic moment, categorizing it as a fully compensated compound. This work provides the first comprehensive analysis of the elastic constants and mechanical stability of these understudied Ir-based Heusler alloys, revealing their potential as mechanically stable, non-magnetic materials for optical applications.</p>

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First-Principles Calculations to Investigate Structural, Elastic, Electronic and Ferromagnetic Properties of Ir2ScZ (Z = Ga, Ge) Full Heusler: A Potential Applications for Spintronic Devices

  • 期刊论文

  • 发表日期：

    2026年2月24日

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  • I. A. Bouadi,
  • D. Amari,
  • M. Mokhtari,
  • F. Dahmane

摘要

Abstract

In this study, we present a comprehensive first-principles investigation of the structural, electronic, magnetic, and elastic properties of the full Heusler alloys Ir2ScGe and Ir2ScGa. Using the full-potential linearized augmented plane-wave method within the generalized gradient approximation, we analyze the stability of these alloys in both the Cu2MnAl and Hg2CuTi-type structures. Our results reveal that both alloys are structurally stable in the Cu2MnAl-type structure, with Ir2ScGe exhibiting higher lattice parameters and lower bulk modulus compared to Ir2ScGa, indicating a softer material (6.27 Å for Ir2ScGa and 6.37 Å for Ir2ScGe in the Cu2MnAl-type structure), bulk moduli (higher for Ir2ScGa at 210.60 GPa compared to 81.71 GPa for Ir2ScGe). The study of the electronic properties shows metallic behavior in these materials, without any indication of half-metallicity. The magnetic calculation reveals that Ir2ScGa in the Cu2MnAl structure exhibits no net magnetic moment, categorizing it as a fully compensated compound. This work provides the first comprehensive analysis of the elastic constants and mechanical stability of these understudied Ir-based Heusler alloys, revealing their potential as mechanically stable, non-magnetic materials for optical applications.