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Abstract
Giant magnetic anisotropy energies (MAEs), especially in systems that are well protected, are needed for the development of nanomagnetic devices. By using the first-principles calculations, we systematically investigated the structural and magnetic properties of 3d and 5d transition metal adatoms on a defected tungsten disulfide monolayer. Among these two-dimensional materials, Ir@D-WS2 and Os@D-WS2 possess extremely large MAEs (up to ∼40 meV/adatom). Furthermore, their large MAEs may sustain when we put a layer of graphene on top to protect them. The MAE of Os@D-WS2 can be tuned in a large range, up to 300%, by applying an external electric field of 0.5 V/Å. In addition, these systems exhibit unusual valley dependent topological features such as nontrivial band gaps and large Berry curvatures, and they hence are promising for technological innovations.
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