Magnetic Anisotropy of Graphene-Coated Ultrathin Iron Layers on a Substrate of Hexagonal Boron Nitride Gr/Fe/h-BN

The theoretical results of the computer simulation of the magnetic properties of ultrathin iron films on a nonmagnetic substrate of hexagonal boron nitride Gr/Fe/h-BN have been obtained in terms of the spin density functional theory (SDFT). The main attention is focused on numerical studies of the magnetic anisotropy of iron films with the hexagonal structure similar to the crystal structure of intercalated iron films in the Gr/Fe/Ni(111) system. For this purpose, the total energies are calculated for ferromagnetic structures with different directions of the magnetic moments of iron atoms with respect to the film surface. The effect of graphene on the magnetic properties of the Gr/Fe/h-BN system is analyzed. The results of the theoretical simulation of Fe/h-BN and Gr/Fe/h-BN show that it is possible to obtain in this system quite "thick" iron films (d_Fe ≥ 10 Å) that will have the perpendicular magnetic anisotropy.