Engineering Magnetic Anisotropy of Rhenium Atom in Nitrogenized Divacancy of Graphene

The effects of charging on the magnetic anisotropy energy (MAE) of rhenium atom in nitrogenized-divacancy graphene (Re@NDV) are investigated using density functional theory (DFT) calculations. High-stability and large MAE of 71.2 meV are found in Re@NDV. The more exciting finding is that the magnitude of MAE of a system can be tuned by charge injection. Moreover, the easy magnetization direction of a system may also be controlled by charge injection. The controllable MAE of a system is attributed to the critical variation in d(z)(2) and d(yz) of Re under charge injection. Our results show that Re@NDV is very promising in high-performance magnetic storage and spintronics devices.