Long-range magnetic interaction of native defects in transition metal dichalcogenides

Recent experiments have revealed weak ferromagnetism in pristine transition metal dichalcogenides (TMDs), although the underlying mechanism remains unclear. In this work, we investigate the possibility of native defects inducing ferromagnetism in TMDs, specifically WS₂ and MoS₂. Among the various native defects, we have identified that cation antisites exhibit localized magnetic moments of 2μ _B. These localized moments tend toward ferromagnetic ordering via magnetic interactions facilitated by local spin density oscillations. While the strength of the magnetic interactions is comparable to that of magnetic dopants in TMD, they are significantly weakened when the distance between the two antisites exceeds 9 Å. Therefore, our results suggest that native-defect-induced ferromagnetism in TMD is feasible only in heavily defective TMD samples.