LAUSR

Abstract Large perpendicular magnetic anisotropy energy (MAE) is crucial for designing high-density information storage devices. Here, employing first-principles calculations, it has shown the possibility to boost the magnetic anisotropy using a single W atom functionalized by radical of hydroxy (OH ) on the MgO(0 0 1)/Ag(0 0 1) heterojunction. The OH-functionalized system exhibited the giant perpendicular MAE of 214.76 meV, which outperformed all the reported heterojunctions. The underlying mechanism for the enormous MAE is attributed to the doubly degenerated d-orbitals around the Fermi level caused by a special OH-ligand field which alters the spin-orbit coupling Hamiltonian and enhances the magnetic anisotropy. Meanwhile, the small spin magnetic moment of 1.829 μB is obtained due to the strong OH-ligand field. This work provides a new approach to generate high perpendicular MAE that is very promising for nanoscale magnetic devices.