Multifaceted impact of Ni-ion doping on the structural, electronic, magnetic, and optical properties of CoScO₃ compounds: a first-principles study

In this study, we employ first-principle calculations and the full-potential linearized augmented plane-wave (FLAPW) method to systematically investigate the impact of A-site doping on the properties of CoScO₃. By creating nonstoichiometric perovskite compounds of Co_1 − xNi_xScO₃ with varying concentrations of Ni ions (x = 0, 0.25, 0.50, 0.75, and 1), we explore changes in the structural, electronic, magnetic, and optical characteristics. Our investigation reveals that all the compounds under consideration adopt a crystalline tetragonal structure. Intriguingly, as the concentration of Ni ions within the A-site increases, a reduction in the total magnetic moment is observed, suggesting a tunable magnetic behavior driven by the dopant ions. Importantly, our results demonstrate that all the doped compounds exhibit a remarkable half-metallic behavior, indicating the potential for efficient spin-dependent transport properties. Moreover, the optical properties of the doped compounds exhibit characteristics that render them suitable candidates for applications in spintronic and photovoltaics. These findings open up avenues for designing novel materials that bridge the gap between magnetic and electronic functionalities.