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

Abstract

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 d_xy and d_x²−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.