Stability and magnetism of ultrathin Cr films on a Fe(001) substrate

Itinerant magnetism of ultrathin epitaxial Cr overlayers on a Fe(001) subst rate and their energy stability with respect to Cr-Fe interdiffusion were s tudied by means of ab initio electronic structure calculations. The latter were based on the tight-binding linear muffin-tin orbital method and the co herent potential approximation. The interdiffusion was simulated by two-dim ensional substitutionally disordered Cr-Fe alloys formed within two layers at the Cr/Fe interface. For a 1 monolayer Cr film a tendency to surface all oy formation is found in contrast to a 2 monolayer Cr film which seems to b e stable with respect to Fe-Cr intermixing. A comparison of the calculated results to recent experimental data is presented and an interplay between t he energy stability and magnetism of the films is pointed out.