First principles study on magnetic anisotropy of 5d transition metal doped graphdiyne

The exceptional porous architecture of graphdiyne (GDY) renders it a potential candidate for magnetic storage media. This paper delves into the magnetic properties of GDY doped with 5d transition metal (TM) atoms via first-principles calculations. Our results divulge the stable embedding of these TM atoms within the triangular cavities of GDY, yielding a significant magneto-crystal anisotropy energy. In particular, Ta@GDY exhibits a remarkable magneto-crystal anisotropy energy value of 11.72 meV. By introducing TM atoms at the top, one could significantly change the magneto-crystal anisotropy energy value of the system, subsequently flipping the easy magnetization axis. The MAE values of Os-W3@GDY and Re-Ir3@GDY are -21.60 meV and -41.68 meV, which are expanded by a factor of 4 and 6 compared to those before the introduction of the top atom. Furthermore, we observed that the magneto-crystal anisotropy energy value of Ta@GDY is modulated by strain. Our research uncovers GDY as a promising substrate for two-dimensional magnetic materials that could be exploited in forthcoming magnetic memory devices.