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Abstract <p>Within the framework of density functional theory (DFT), the structural, electronic, magnetic, and elastic properties of Ir<sub>2</sub>CrZ (Z = Ga,Ge) full-Heusler alloys are investigated. A comparison is made between the Cu<sub>2</sub>MnAl and Hg<sub>2</sub>CuTi type structures. It has been discovered that the Cu<sub>2</sub>MnAl structure’s ferromagnetic state is energetically more stable than the Hg<sub>2</sub>CuTi state. Spin-polarized computations reveal that the spin-up electrons of the Ir<sub>2</sub>CrZ (Z = Ga,Ge) compounds exhibit metallic behavior in both the Cu<sub>2</sub>MnAl and Hg<sub>2</sub>CuTi structures. For the spin-down electrons, metallic behavior is observed in the Hg<sub>2</sub>CuTi structure, whereas in the Cu<sub>2</sub>MnAl structure, they exhibit semiconducting behavior. Ir<sub>2</sub>CrZ, where Z is either Ga or Ge, is a half-metallic ferromagnet (HMF) with a magnetic moment of 3.0 and 4.0 µ<sub>B</sub>/f.u, respectively. Theoretically, this research will result in experimental efforts in the subject of spintronics and its applications.</p>

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First Principles Study of Structural, Electronic, Magnetic, and Elastic Properties of Ir2CrZ (Z = Ga,Ge)

  • 期刊论文

  • 发表日期：

    2026年3月13日

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  • Djilali Amari,
  • Haroun Righi,
  • Mohamed Mokhtari,
  • Soumia Zeffane,
  • Fethallah Dahmane

摘要

Abstract

Within the framework of density functional theory (DFT), the structural, electronic, magnetic, and elastic properties of Ir2CrZ (Z = Ga,Ge) full-Heusler alloys are investigated. A comparison is made between the Cu2MnAl and Hg2CuTi type structures. It has been discovered that the Cu2MnAl structure’s ferromagnetic state is energetically more stable than the Hg2CuTi state. Spin-polarized computations reveal that the spin-up electrons of the Ir2CrZ (Z = Ga,Ge) compounds exhibit metallic behavior in both the Cu2MnAl and Hg2CuTi structures. For the spin-down electrons, metallic behavior is observed in the Hg2CuTi structure, whereas in the Cu2MnAl structure, they exhibit semiconducting behavior. Ir2CrZ, where Z is either Ga or Ge, is a half-metallic ferromagnet (HMF) with a magnetic moment of 3.0 and 4.0 µB/f.u, respectively. Theoretically, this research will result in experimental efforts in the subject of spintronics and its applications.