Giant magnetic anisotropy of a 5d transition metal decorated two-dimensional polyphthalocyanine framework

Magnetic properties of a 5d transition-metal adatom decorated two dimensional (2D) polyphthalocyanine framework (TM@Pc) are systematically investigated by means of first-principles calculations. Giant perpendicular magnetic anisotropy with a MAE of up to 20.7 meV is found in Re@Pc. After decorating with a homonuclear transition metal adatom, overturning of the easy axis is demonstrated and the magnetic anisotropy energy can be increased to over 40 meV for Os-2@Pc and Ir-2@Pc. The origin of magnetic anisotropy, structural stability and magnetic coupling behavior is also discussed. All the results show that these 2D organic materials can serve as promising candidates for future magnetic storage devices.