Magnetic anisotropies of Mn-, Fe-, and Co-doped monolayer MoS2

Abstract Magnetic anisotropies of Mn-, Fe- and Co-doped monolayer MoS2 at Mo-site have been investigated by first-principles calculations. The results demonstrate that the preferential axis of magnetization is perpendicular to the MoS2 monolayer for Fe dopant, while in-plane for Mn and Co dopants. Especially, the magnetic anisotropy energy (MAE) of the Co-doped system can reach -3.58 meV, whose absolute value is the largest among these systems. The analyses of microscopic origin of MAE are based on the second-order interactions of spin-orbit coupling (SOC) between the occupied and unoccupied states near the Fermi level. Additionally, the MAE distributions of doped systems are clearly shown in the reciprocal space. Finally, the fitted curves of the angular dependence of total energy for these systems strongly support our argument. Our research may assist in designing new spintronic devices.