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<p>It can be interesting to explore new Cr<sub>2</sub>-based shape memory alloys with novel properties. In this paper, the site preference, electronic structure, elastic parameters, and magnetic, thermal, and optical properties of new Cr<sub>2</sub>Gd-based Heusler alloys Cr<sub>2</sub>GdZ (Z = Al, Ga, and In) were investigated theoretically. Using the full-potential linearized augmented plane wave (FP-LAPW) method. The calculated results reveal that the compound is more stable in the AlCu<sub>2</sub>Mn prototype in the ferromagnetic phase. The calculated elastic constants show that the compounds satisfy the criteria of stability. We have also computed the mechanical properties, finding that these full-Heusler compounds are mechanically stable. For three alloys, metallic behavior was recorded in spin-up channels, while indirect bandgaps of 0.385 eve, 0.489 eve and 0.321 eve were calculated in spin-down channels for Cr<sub>2</sub>GdAl, Cr<sub>2</sub>GdGa and Cr<sub>2</sub>GdIn respectively. These compounds exhibit ferromagnetism with a magnetic moment of 13 μ<sub>B</sub>, the integer magnetic moment confirm the half-metallic behavior of these compounds, characterized by 100% spin polarization at the Fermi level. Finally, we have studied the thermal properties by the quasi-harmonic Debye model incorporated in the GIBBS code, which takes into account the lattice vibrations, pressure, and temperature effects on structural parameters.</p>

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A comprehensive computational investigation of the physical properties of the novel half-metallic alloys Cr2GdZ (Z = Al, Ga, and In): Ab initio calculations

  • 期刊论文

  • 发表日期：

    2025年7月29日

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  • I. Asfour

摘要

It can be interesting to explore new Cr2-based shape memory alloys with novel properties. In this paper, the site preference, electronic structure, elastic parameters, and magnetic, thermal, and optical properties of new Cr2Gd-based Heusler alloys Cr2GdZ (Z = Al, Ga, and In) were investigated theoretically. Using the full-potential linearized augmented plane wave (FP-LAPW) method. The calculated results reveal that the compound is more stable in the AlCu2Mn prototype in the ferromagnetic phase. The calculated elastic constants show that the compounds satisfy the criteria of stability. We have also computed the mechanical properties, finding that these full-Heusler compounds are mechanically stable. For three alloys, metallic behavior was recorded in spin-up channels, while indirect bandgaps of 0.385 eve, 0.489 eve and 0.321 eve were calculated in spin-down channels for Cr2GdAl, Cr2GdGa and Cr2GdIn respectively. These compounds exhibit ferromagnetism with a magnetic moment of 13 μB, the integer magnetic moment confirm the half-metallic behavior of these compounds, characterized by 100% spin polarization at the Fermi level. Finally, we have studied the thermal properties by the quasi-harmonic Debye model incorporated in the GIBBS code, which takes into account the lattice vibrations, pressure, and temperature effects on structural parameters.