Computational Investigation of Magnetic Properties of (Fe)-Doped-MoSe2 Monolayer Through Spin Angle Rotation

The change of magnetic properties by varying spin angle is focused in this article. The (Fe)-doped-MoSe2 monolayer (ML) has been studied for both ferromagnetic (FM) and anti-FM (AFM) stability with varying spin angle from 0 degrees to 360 degrees and is found to be AFM stable. Furthermore, the three different AFM configurations are analyzed namely AFM-A, C, and G. The minimum energy has been obtained for AFM-A configuration and the electronic stability is studied in terms of both formation (E-form) and binding (E-b) energy. The total density of states (TDOS) and band structure have been reported as electronic properties with magnetic nature confirmed with asymmetry in TDOS of (Fe)-doped-MoSe2 ML. Secondly, the reduced band gap of 1.04 eV is witnessed with increased electron population in the conduction band (CB). The magnetic anisotropic energy (MAE) is emphasized as a critical magnetic property and is plotted graphically with varying spin angle. An asymmetrical lobe is obtained with maximum amplitude at 270 degrees and minimum at 225 degrees owing to different charge distribution in the d-orbital. The d-orbital contribution in the asymmetrical MAE is discussed in depth. Moreover, the two parameters namely, Neel's temperature (T-N) and magnetic exchange coupling (J) is explored as an application of MAE. Interestingly, T-N is extracted below the room temperature indicating robust AFM attitude and negative value of J shows AFM nature which is in alignment with reported configuration.