Large magnetic anisotropy of single transition metal adatoms on WS2

We performed systematic density functional theory calculations to study the structural stability and magnetic properties of single transition metal adatoms on a WS2 monolayer. It was found that Re adatom takes the hollow site on WS2 and has a large perpendicular magnetic anisotropy energy (MAE) up to similar to 30 meV/atom. Electronic structure and rigid band model analyses revealed that this large MAE originates from the spin-orbital coupling interaction between the d(xz) and d(yz) orbitals in the spin down and through cross spin channels. This work provides a practical single-atom magnetic system for potential applications and gives useful insights for further developments.