Structural and magnetic properties of manganese overlayer on Fe(100)

This paper investigates the magnetic structure of Mn overlayer on a ferromagnetic body-centered cubic Fe(100). The calculations reported here were performed within the framework of density functional theory. The system is modeled by a slab comprising six Fe layers, one Mn layer and a sufficiently thick vacuum region separating the adjacent slabs. The surface c(2times2) periodicity was used in order to regard both FM and in-plane AFM magnetic order. The four topmost layers were allowed to relax in the vertical direction. A single Mn monolayer on Fe(100) assumes a ferrimagnetic structure with the magnetic moments 3.32 and -3.59 muB.