Structural and magnetic properties of Fe/Ni(111)

Structural, electronic, and magnetic properties of Fe/Ni(111) were studied using the total-energy local-spin-density full-potential linearized-augmented- plane-wave method. The Fe adatoms are found to be located on the hcp sites on the Ni(111) surface with a 3.8% downward relaxation relative to the average Fe and Ni distances in bulk. The spin magnetic moments of the Ni(111) surface atoms are enhanced to 0.63B from the bulk value of 0.58B. This moment is further increased to 0.67B after the Fe adsorption because of the enhanced exchange interaction. By contrast, the magnetic moment of the Fe overlayer decreases to 2.33B from the value of 2.49B for the isolated Fe monolayer. Layer-by-layer contact hyperfine-field values are presented that show the differing influence of the valence-electron contributions in affecting the proportionality of the hyperfine field and the magnetic moment.