The Role of 3 <i>d</i> Transition Metal Substitution and Light Element Doping on the Electronic Structure, Stability and Magnetic Properties of MnGa Alloys: Enhanced Magnetic Anisotropy in L1 ₀ ‐MnGa

Abstract This study presents a details analysis of the electronic structure, stability, and magnetic properties of MnGa alloys. The effects of 3 d transition metal (Ti, V, Cr, Fe, Co, Ni, Cu, and Zn) substitution in Mn sites of MnGa alloys at varying concentrations ( x = 0.12, 0.25, 0.37, and 0.50) have been examined. The findings show that substitution does not positively impact these materials' magnetic characteristics. Specifically, MAE decreases for all substituted materials, suggesting that 3d transition metal (TM) substitution in MnGa alloys is not a desirable strategy. To explore alternative ways to enhance MAE, the doping of lighter elements (N, B, and C) at interstitial sites are investigated. It is found that N doping in the interstitial site of L1 0 ‐MnGa significantly enhances MAE, reaching a high value of 4.03 MJ m − 3 , along with a high saturation magnetization ( µ o M s ) of 1 T, a maximum energy product (BH) max of 28.16 MGOe and a Curie temperature () of 611 K. These properties make it a promising candidate to compete with rare‐earth‐based permanent magnets. However, the magnetic properties of L1 0 ‐Mn 1.66 Ga and D0 22 ‐Mn 3 Ga alloys are not enhanced by TM substitution or doping with lighter elements. This work offers a thorough examination of how compositional changes affect the electronic, structural, and magnetic properties of MnGa alloys, providing valuable insights for the design of rare‐earth‐free permanent magnetic materials for future technological applications.