Ab-Initio Examination of Ni’s Stability, Electrical, Optical, and Magnetic Properties with GGA and GGA+U

We determined the electronic structure, optical characteristics, magnetic moments, and stability of the face-centered cubic (fcc) and body-centered cubic (bcc) for nickel (Ni) in its ferromagnetic (FM), anti-ferromagnetic (AFM), and non-magnetic (NM) states. Using density functional theory (DFT) as a framework with the WIEN2k program, the intended result was obtained using the generalized gradient approximation (GGA) and GGA+U in the full-potential linearized method of augmented plane waves (FP-LAPW). The magnetic moments exhibit periodic increases when significant correlations are considered. According to Iota’s observations, the Density of States (DOS) differs dramatically with FM states but not with NM or AFM states, which is consistent with Iota’s observations. We report the behavior of the interband dielectric function ε(ω) , refractive index n(ω) , energy-loss spectrum L(ω) , optical absorption σ(ω) , reflectivity R(ω) , and absorption coefficient α(ω) . Our findings are strikingly consistent with earlier theoretical and experimental studies.