Abstract
The low-temperature phase (LTP) MnBi exhibits remarkable ferromagnetic properties at room temperature. However, below its Curie temperature ( TC ), a phase transition occurs around 613 K due to diffusion of Mn into interstitial sites, raising concerns about its structural and magnetic properties. Furthermore, the presence of in-plane anisotropy in LTP-MnBi alloy at low temperatures raises concerns about its suitability for use in permanent magnet applications, even at higher temperature. Therefore, this study examines the structural and magnetic properties of pure LTP-MnBi and its successive Ni-doped and Fe-substituted alloys using first-principles study based on density functional theory (DFT). To prevent Mn diffusion into interstitial sites, Ni doping is employed. Additionally, the incorporation of Ni successfully addresses the in-plane anisotropy issue in LTP-MnBi, transforming it into out-of-plane anisotropy. Moreover, we explored the potential advantages of substituting Fe for one of Mn site. This substitution aims to improve the observed dynamical instability in Ni-doped alloy and to further enhanced the magnetocrystalline anisotropy energy (MAE) of the material, resulting in an MAE of 3.21 MJ/m(3), along with a TC of 523 K. Therefore, the coexistence of high MAE and moderate TC in the Mn(0.5)Fe(0.5)Bi-Ni alloy presents viable option for its application in permanent magnet technology.