Surface structures and magnetic anisotropies of a Fe/Pt (001) surface: An ab initio study

Using ab initio calculations, we obtained the surface phase diagram of a Fe/Pt(001) surface and the magnetic anisotropy energies of the equilibrium Fe/Pt(001) surface structures. From the obtained surface phase diagram, Fe-rich L12 B and perpendicular L10 B were found to be the most stable Fe–Pt surface phases. The calculated magnetic anisotropy energies of the Fe-rich L12 B and perpendicular L10 B Fe/Pt(001) structures revealed that the magnetic easy axes of the surface structures prefer to align in the [001] direction. Through systematic calculations, we showed that the magnetic anisotropy reduction in Fe/Pt(001) originates from the changed electron filling in the 3dz2 orbital of Fe atoms due to the surface formation.