Investigating half-metallic behavior of MnO doped with TM and NTM: LDA, LDA-SIC and LDA+U analysis

Abstract

This study employs first-principles calculations to investigate the magnetic properties of MnO when doped and co-doped with low concentrations of transition metals (TM) V, Cr and Ni. Using both local density (LDA), LDA + U and self-interaction-corrected local density (LDA-SIC) approximations, we observed half-metallic behavior in the modified MnO systems. Furthermore, a significant variation in the total density of states (DOS) was noted when nitrogen was incorporated into the doped MnO, transforming its behavior from non-half-metallic to distinctly half-metallic ferromagnetic. These findings provide novel insights into the potential use of doped and co-doped MnO in the development of advanced spintronic applications.