p(2×2) versus c(2×2) configurations for one Mn monolayer on Fe(001)

Abstract

The spin polarization of a Mn monolayer on Fe͑001͒ 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(2ϫ2) and p(2ϫ2)↑ ͑the up-arrow ↑ indicates that the magnetization of the Mn layer points in the same direction than the Fe substrate one͒, 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.

First-principles investigation of the stability of 3d monolayer/Fe(001) against bilayer formation

“…The total energy differences between FM and LAF configurations and between FM and FI show some differences to those of Handschuh and Blügel 4 coming mostly from the different choice of the in-plane lattice constant. Extending the search for the magnetic ground-state of Mn to larger surface unit-cells will most likely lead to a more complicated spin-structure [11][12][13] not discussed here any further. For the BL systems we have examined all possible magnetic configurations within the c(2ϫ2) unit cell.…”

First-principles studies of complex magnetism in Mn nanostructures on the Fe(001) surface

“…7,16,17 Theoretical studies on the magnetic structure of Mn thin films adsorbed on Fe(001) substrates have been carried out for the past few years. 6,9,[18][19][20][21][22][23][24][25][26] Nevertheless, only a few studies have been carried out for supported Mn clusters on a bcc Fe(001) surface. 19,27 With the experimental techniques now available, nanowires and nanostructures may be deposited on magnetic and nonmagnetic surfaces in a controlled fashion, and their fundamental magnetic properties can be explored with the use of advanced experimental methods.…”

Surface dependence of the magnetic configurations of the ordered B2 FeCr alloy

“…p(1 × 1) ↑ and p(1 × 1) ↓ configurations for the surface layer were considered. Here, we include also the wellknown c(2 × 2) magnetic configuration which has been shown to be the ground state for Mn on Fe (001) [21]. In the case of (111) surface, antiferromagnetic configurations are frustrated due to the triangular geometry.…”

“…This method has given pertinent results in the case of one Mn monolayer on Fe(001) [21], for the relative stability of an on-top and an inverted Mn monolayer an Ag (001) [22] as well as for 3d transition metal monolayers on graphite [23]. Suitable results have been also obtained for Fe n V m superlattices [24] and for V m thin films (m = 1, 4) on Fe (001), the magnetic moment of the V monolayer being equal to 0.7µ B whereas Handschuh and Blügel [25] within full potential linearized augmented plane waves method (FLAPW) have obtained a value of 0.6µ B .…”

“…Atomic layers are in general separated by five layers of empty spheres. This number (five) is found to be sufficient to obtain well separated noninteracting slabs [21,22], that is charge vanishing in the central layer of empty spheres and no dispersion along the z-axis direction. However, for the specific case of B2 FeCr, we have found that five layers was not sufficient, so we will use in all the calculations seven layers in order to reach the above conditions.…”