Exploring Half-Metallicity in NiO via TM and NTM Doping: Insights from LDA and LDA-SIC approaches

Abstract

This study utilizes first-principles calculations to investigate the magnetic properties of NiO doped and co-doped with transition metals (TM) such as vanadium (V), chromium (Cr), and manganese (Mn) at low concentrations. By employing local density approximation (LDA) and self-interaction corrected local density approximation (LDA-SIC), we uncover a pronounced half-metallic behavior in the modified NiO systems. Additionally, the introduction of nitrogen into the doped NiO results in a substantial shift in the density of states (DOS), transforming the material from a non-half-metallic to a distinctly half-metallic ferromagnetic state. These findings offer valuable insights into the potential of doped and co-doped NiO for advancing spintronic applications.