Surface and interface magnetism of metastable bcc Ni monolayer (1Ni/Fe) and bilayer (2Ni/Fe) as overlayers on Fe(001) are investigated using the FLAPW band method within the local spin density approximation. Total energy calculations show that the NiFe bond length (2.39 a.u.) in 1Ni/Fe is less relaxed compared to that of 2Ni/Fe (2.34 a.u.). The magnetic moment (0.86μB) of the surface Ni atom in 1Ni/Fe is found to be enhanced from those of the surface and interface Ni atoms (0.69μB for both) in 2Ni/Fe due to the strong hybridization between the d bands of Fe and Ni. The calculated charge and spin densities, single-particle energy bands, and hyperfine fields for both 1Ni/Fe and 2Ni/Fe are presented.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics