Doped transition-metal dichalcogenide monolayers exhibit exciting magnetic properties for the benefit of two-dimensional spintronic devices. Using density functional theory (DFT) incorporating Hubbard-type correction ($\mathrm{DFT}+U$) to account for the electronic correlation, we study the magnetocrystalline anisotropy energy (MAE) characterizing Mn-doped $M{\mathrm{S}}_2$ ($M$ = Mo, W) monolayers. A single isolated Mn dopant exhibits a large perpendicular magnetic anisotropy of 35 meV (8 meV) in the case of Mn-doped ${\mathrm{WS}}_2$ (${\mathrm{MoS}}_2$) monolayer. This value originates from the Mn in-plane orbitals degeneracy lifting due to the spin-orbit coupling. In pairwise doping, the magnetization easy axis changes to the in-plane direction with a weak MAE compared to single Mn doping. Our results suggest that diluted Mn-doped $M{\mathrm{S}}_2$ monolayers, where the Mn dopants are well separated, could potentially be a candidate for the realization of ultimate nanomagnet units for future magnetic storage applications.

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DFT + U研究Mn掺杂的过渡金属二硫化碳单层单晶的磁晶各向异性

掺杂的过渡金属二卤化硅单分子层具有令人兴奋的磁性，这是二维自旋电子器件的优势。使用结合了Hubbard型校正的密度泛函理论（DFT）（$\mathrm{DFT}+ü$）考虑到电子相关性，我们研究了表征Mn掺杂的磁晶各向异性能（MAE） $\mathrm{中号}{\mathrm{小号}}_{\mathrm{2个}}$ （$\mathrm{中号}$= Mo，W）单层。在掺杂锰的情况下，单个隔离的锰掺杂物表现出35 meV（8 meV）的大垂直磁各向异性。${\mathrm{WS}}_{\mathrm{2个}}$ （${\mathrm{硫化钼}}_{\mathrm{2个}}$）单层。该值源自由于自旋轨道耦合而引起的Mn平面内轨道简并性提升。在成对掺杂中，与单Mn掺杂相比，磁化容易轴在MAE较弱的情况下变为面内方向。我们的结果表明，稀锰掺杂$\mathrm{中号}{\mathrm{小号}}_{\mathrm{2个}}$ Mn掺杂剂分离良好的单层膜有可能成为实现未来磁存储应用的最终纳米磁体单元的候选者。