Prediction of magnetic anisotropy of 5d transition metal-doped g-C3N4

Abstract

Based on density functional theory, we investigated the magnetic properties of 5d transition metal (TM) atoms at the porous sites of graphene-like carbon nitride (g-C₃N₄). Our results show that the TM adatoms bind to g-C₃N₄ much more strongly than to graphene, due to the unique porous structure of g-C₃N₄. The magnetic anisotropy energies (MAEs) for TM-doped g-C₃N₄ were investigated using the torque method. Huge MAEs are obtained, especially for Ir@g-C₃N₄ (12.4 meV per atom), with an easy axis perpendicular to the plane. Moreover, the MAE can be enhanced to 56.9 meV per atom by applying an electric field of up to 1.0 V Å⁻¹.