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 0.63${\mathrm{\mu }}_{\mathit{B}}$ from the bulk value of 0.58${\mathrm{\mu }}_{\mathit{B}}$. This moment is further increased to 0.67${\mathrm{\mu }}_{\mathit{B}}$ after the Fe adsorption because of the enhanced exchange interaction. By contrast, the magnetic moment of the Fe overlayer decreases to 2.33${\mathrm{\mu }}_{\mathit{B}}$ from the value of 2.49${\mathrm{\mu }}_{\mathit{B}}$ 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.