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-MoSe
₂
monolayer (ML) has been studied for both ferromagnetic (FM) and anti-FM (AFM) stability with varying spin angle from 0° to 360° 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 (
$E_{\mathrm {form}}$
) 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-MoSe
₂
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° and minimum at 225° 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.