Magnetic Properties of Iron on Strained Graphene: Density Functional Theory Study

Abstract

Using ab initio calculations, we investigated the effects of strains on the magnetic properties of Fe/graphene heterojunctions. The changed electronic structures of Fe layer by contacting graphene sheet reduced the magnetic anisotropy and increased the magnetic moment of Fe layer. Through the analysis of the electronic density of states of decomposed Fe 3d orbitals and C 2p(z) orbital, we found that the 3d(yz), 3d(zx), and 3d(z2) orbitals are attributed to the changed magnetic moment and magnetic anisotropy of Fe/graphene by biaxial strain.