The Spin-Polarized Properties of Ni-Doped ZnSe: First-Principles Simulation and Modelling

This work delivers an in-depth ab initio investigation into the electronic and magnetic characteristics of ZnSe systems doped with nickel, evaluated at two distinct impurity levels: 6.25% and 12.5%. The analysis is grounded in density functional theory (DFT), employing the local spin density approximation (LSDA) framework, further refined with Hubbard U corrections to effectively capture the pronounced electron correlation effects typical of transition metal d-electrons. The incorporation of Ni into the ZnSe matrix significantly modifies the electronic structure, leading to half-metallic behavior and pronounced spin polarization. Total magnetic moments of 4.0 µB per supercell were observed. Furthermore, energy comparisons between ferromagnetic and antiferromagnetic configurations confirmed that the ferromagnetic phase is more energetically stable. These results highlight the potential of Ni-doped ZnSe in spintronic applications where controlled magnetic and electronic properties are crucial.