Giant magnetic anisotropy of a two-dimensional metal–dicyanoanthracene framework

Design of novel two-dimensional (2D) magnetic materials with large magnetic anisotropy energy (MAE) is highly desirable for nanoscale magnetic devices. Through systematic first-principles calculations, we found a huge MAE up to 180 meV in a 2D Ir–dicyanoanthracene (Ir–DCA) framework with the easy axis perpendicular to the sheet. Analysis of the electronic structures reveals that the ultra large MAE originates from the coupling between the spin down dxy and dx2−y2 orbitals in the minority spin channel. Moreover, the perpendicular MAE can be further enhanced to 220 meV by applying an external tensile biaxial strain (∼3%). Finally, our calculations indicate that the unique magnetic properties of Ir–DCA can be retained when supported on a hexagonal boron nitride (h-BN) substrate. These features make the Ir–DCA framework a promising candidate for potential applications in spintronic devices at high temperatures.