Magnetism and Magnetocrystalline Anisotropy of Ni/Fe(001) Surface: A First Principles Study

Department of Physics, University of Ulsan, Ulsan 680-749, Korea(Received 12 June 2015, Received in final form 4 August 2015, Accepted 4 August 2015)Recent theoretical calculations predicted that a system composed exclusively of 3d transition metals without 4d/5d transition metalsor rare earth metals can have strong perpendicular magnetocrystalline anisotropy (MCA) if Fe and Ni layers are arrangedappropriately. They considered only Fe-terminated surfaces, noting that Fe/MgO(001) and CoFeB/MgO(001) show strongperpendicular MCA. In this paper, we investigate magnetism and MCA of Ni/Fe(001) surface where Ni layer is positioned at thesurface, by using complementarily the first principles calculational methods of Vienna Ab-initio Simulation Package (VASP) and Full-potential Linearized Augmented Plane Wave (FLAPW) method. Comparing results of magnetism and MCA obtained by VASP withthe results by FLAPW method, we find the VASP results do not show big difference from results by FLAPW method. Magneticmoments of Fe and Ni are enhanced due to strong hybridization between Fe and Ni bands. MCA of Ni/Fe(001) is parallel to thesurface, which implies the surface termination plays a crucial role in determining MCA of a system.Keywords : magnetocrystalline anisotropy, first principles calculation, electronic structure, magnetism