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-Ir-3@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.

Automated summary

This paper investigates the magnetic properties of graphdiyne (GDY) doped with 5d transition metal (TM) atoms through first-principles calculations. The TM atoms are stably embedded within the triangular cavities of GDY, resulting in significant magneto-crystal anisotropy energy. The introduction of TM atoms at the top can greatly alter the magneto-crystal anisotropy energy value of the system, leading to a flip in the easy magnetization axis. Moreover, the magneto-crystal anisotropy energy value of Ta@GDY can be modulated by strain. The research unveils GDY as a promising substrate for two-dimensional magnetic materials in future magnetic memory devices.