The spin polarization of a Mn monolayer on Fe(001) and the interfacial magnetic coupling have been investigated using the tight-binding linear muffin-tin orbital method. We have studied five spin configurations for the Mn monolayer and found that the two lowest in energy, namely c(2×2) and p(2×2)↑ (the up-arrow ↑ indicates that the magnetization of the Mn layer points in the same direction than the Fe substrate one), are nearly degenerate. These two configurations lead to different interfacial magnetic couplings and mean surface magnetizations. This result sheds some light onto recent contradictory experimental data.

• Received 12 December 1996

DOI:https://doi.org/10.1103/PhysRevB.55.R7410