Large perpendicular magnetic anisotropy of ultrathin Ru and Rh films on a NiAl(001) surface

Using the full potential linearized augmented plane wave (FLAPW) method, the magnetic properties of two-dimensional Ru and Rh monolayers (MLs) on a NiAl(001) surface have been investigated. It has been found that free standing one monolayer Ru and Rh films have ferromagnetic ground state with magnetic moments of 2.21 and 1.48 μB, respectively. The ferromagnetism is still observed even on a Ni terminated NiAl(001) surface, while no magnetic state is found on an Al terminated surface. The calculated magnetic moments of Ru and Rh atoms are 1.56 and 0.88 μB, respectively. In addition, an induced magnetic moment in surface Ni is observed. It has been found that the free standing Ru film has perpendicular magnetization to the film surface with a magnetocrystalline anisotropy (MCA) energy of 0.66 meV/atom, while an in-plane MCA energy of 0.37 meV/atom is achieved in Rh film. Very interestingly, we find that both Ru/NiAl(001) and Rh/NiAl(001) films have perpendicular magnetic anisotropy and the calculated MCA energies are 0.66 and 1.11 meV in Ru/NiAl(001) and Rh/NiAl(001), respectively. Along with the magnetic anisotropy, we have presented theoretically calculated x-ray absorption spectroscopy (XAS) and x-ray magnetic circular dichroism (XMCD) results.