Ab Initio Study of Iron and Cr/Fe(001)

In the present paper interfacial mixing of a thin chromium overlayer on bcc iron is studied. The calculations are performed in the framework of a pseudo-potential technique using the generalized gradient approximation for the exchange-correlation functional. Although Fe and Cr do not alloy in the bulk system at low temperatures, strong intermixing effects have been observed with Auger spectroscopy, if Cr is epitaxially grown on bcc Fe(001). Besides these structural effects we discuss the magnetic structure of the interface. It can be shown that the results are in good agreement with the experimental findings of Pfandzelter et al. ( Phys. Rev. B , 54 , 4496, 1996), provided we allow for lattice relaxation. Additionally, the structural and magnetic properties of iron investigated by the pseudo-potential method are compared to our former full potential results.