Abstract
We use first-principles method to investigate the crystal structure, electronic structure and magnetic properties of Mn-doped MoS2 monolayer (Mo0.75Mn0.25S2). The spin-up electron states exhibit metallic properties, while the spin-down electron states exhibit insulating properties, which indicates the half-metallic properties of Mo0.75Mn0.25S2 monolayer. The doping of Mn atoms leads to the strong ferromagnetism of the system with the coupling between dopant Mn 3d orbitals via Mo 4d and S 3p states. Under the generalized Bloch condition, we explore the dispersion relation of Mo0.75Mn0.25S2 between the spin-spiral energy E(q⇀) and the wave vector q⇀. The exchange coupling coefficient Ji (i=1,2,3,4) is obtained through the Heisenberg interaction (HBI) model. It is found that although the first nearest-neighbor J1 plays an important role, the second-nearest-neighbor interaction exchange coupling coefficient J2 is non-negligible.
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