A magnetic map of O/Fe/Mn/Fe(001) multilayer with DFT+U scheme

Abstract

Zenia et al. (Surface Science 584 (2005) 146152) have shown that a Mn monolayer on Fe(001) is in-plane antiferromagnetic. They have also obtained a ferromagnetic as well as an antiferromagnetic coupling between Mn and Fe in the subsurface layer but those couplings are found higher in energy. When an oxygen monolayer is added this in-plane antiferromagnetic solution becomes unstable. Besides Meza-Aguilar and Demangeat (Eur. Phys. J. B 93 (2020) 107 have shown that the interlayer exchange coupling in Fe/Cr/Fe(001) can be modified by the inclusion of one monolayer of oxygen i.e. O/Fe/Cr/Fe(001). In the present communication, we study the magnetic stability of a Mn monolayer on Fe(001) and the interlayer exchange coupling in Fe/O/Mn/Fe(001) and O/Fe/Mn/Fe(001) multilayers with a DFT+U scheme. The Fe/O/Mn/Fe(001) multilayer is energetically clearly unstable and convergency leads to the displacement of the oxygen monolayer on top of the Fe surface atoms so that we restrict ourselves to the determination of the magnetic map of O/Fe/Mn/Fe(001). The interlayer exchange coupling in Fe/Mn/Fe(001) is modified by adding a monolayer of oxygen atoms on it. This is very similar to the result obtained recently on Fe/Cr/Fe(001) multilayers.