The structural, electronic and magnetic properties of a 1 × 1 (monolayer) Fe/ZnSe (001) superlattice are investigated using the highly precise all-electron spin-polarized full-potential linearized augmented plane wave (FLAPW) method. The equilibrium distance between Fe and Se is determined using a total energy approach. Band structure, density of states, and charge and spin density distributions are analyzed and compared with the calculated results for ZnSe bulk and an Fe free film surface. Both the magnetic hyperfine field and the magnetic moment on the Fe sites are studied as a function of Fe-Se distance. The magnetic properties of Fe are found to be remarkably enhanced with respect to the bulk values.
ASJC Scopus subject areas
- Condensed Matter Physics