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<p>The structural, electronic, and magnetic properties of NiSe in the cubic phase were investigated under the framework of density functional theory (DFT) within the full potential linearized augmented plane wave (FP-LAPW) method. The lattice constant is calculated from the volume optimization plot with the Vinet-Rose equation of state, and the band structure and density of states (DOS) plots are analyzed using the generalized gradient approximation (GGA) method. From the GGA method, the results predict the metallic nature of NiSe in both spin-up and down configurations. To explicitly treat the on-site Coulomb interactions, we have included the Hubbard U corrections to reduce the Self-interaction errors (SIE) caused by the localized Ni-3d electrons. With the GGA + U method, NiSe is predicted to be a ferromagnetic half-metal with a bandgap observed in the spin-up channel. Additionally, the variation in magnetic moment corresponding to the U parameter is examined. The results highlight their potential as a promising candidate for spintronic and magnetoelectric device applications.</p>

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Investigation of the structural, electronic, and magnetic properties of NiSe in cubic phase by incorporating Hubbard U corrections: a DFT + U study

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年8月1日

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  • G. Ajay,
  • M. Mohamed Sheik Sirajuddeen,
  • Sakthivel Pandurengan,
  • V. Ashwin,
  • K. Ravichandran

摘要

The structural, electronic, and magnetic properties of NiSe in the cubic phase were investigated under the framework of density functional theory (DFT) within the full potential linearized augmented plane wave (FP-LAPW) method. The lattice constant is calculated from the volume optimization plot with the Vinet-Rose equation of state, and the band structure and density of states (DOS) plots are analyzed using the generalized gradient approximation (GGA) method. From the GGA method, the results predict the metallic nature of NiSe in both spin-up and down configurations. To explicitly treat the on-site Coulomb interactions, we have included the Hubbard U corrections to reduce the Self-interaction errors (SIE) caused by the localized Ni-3d electrons. With the GGA + U method, NiSe is predicted to be a ferromagnetic half-metal with a bandgap observed in the spin-up channel. Additionally, the variation in magnetic moment corresponding to the U parameter is examined. The results highlight their potential as a promising candidate for spintronic and magnetoelectric device applications.