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<p>An investigation based on Density Functional Theory was performed using the full-potential linearized augmented plane wave method and the generalized gradient approximation with a Hubbard U potential, accounting for the Coulomb interaction between 4f states as an exchange parameter. In this study, we find that these alloys are more stable in their ground-state ferromagnetic configurations. The density of states calculations indicate the typical metallic behavior of these compounds, with no spectral discontinuity observed in the 4f states of Gd and the 3d states of Ni and Cr, which is further confirmed by the band structure results. The Curie temperature (T<sub>C</sub>) for GdNi<sub>5</sub> is observed at 35&#xa0;K, in good agreement with the experimental value 32&#xa0;K. For the derivative GdNi<sub>2</sub>Cr<sub>2</sub>, T<sub>C</sub> decreases to 3&#xa0;K, and no experimental data are available for comparison. The total magnetic moment (M<sub>tot</sub>) in GdNi<sub>2</sub>Cr<sub>2</sub> is reduced to 6.0042&#xa0;μB. In addition the elastic parameter calculations suggest that these compounds are brittle.</p>

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Chrome substitution in the 2c site position effect in hexagonal GdNi5 alloy on structural, magnetic and mechanical properties: a first-principle study

  • 期刊论文

  • 发表日期：

    2025年6月25日

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  • Thenia Ahmed,
  • Aiboud Ahmed,
  • Bouchekara Mohammed

摘要

An investigation based on Density Functional Theory was performed using the full-potential linearized augmented plane wave method and the generalized gradient approximation with a Hubbard U potential, accounting for the Coulomb interaction between 4f states as an exchange parameter. In this study, we find that these alloys are more stable in their ground-state ferromagnetic configurations. The density of states calculations indicate the typical metallic behavior of these compounds, with no spectral discontinuity observed in the 4f states of Gd and the 3d states of Ni and Cr, which is further confirmed by the band structure results. The Curie temperature (TC) for GdNi5 is observed at 35 K, in good agreement with the experimental value 32 K. For the derivative GdNi2Cr2, TC decreases to 3 K, and no experimental data are available for comparison. The total magnetic moment (Mtot) in GdNi2Cr2 is reduced to 6.0042 μB. In addition the elastic parameter calculations suggest that these compounds are brittle.