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

Tight-binding linear muffin tin orbitals calculations with generalized gradient approximation were carried out for the magnetic configurations at the surface of the ferromagnetic ordered B2 FeCr alloys. For both (001) and (111) crystallographic phases, non ferromagnetic configurations are shown to be more stable than the ferromagnetic configuration of the bulk alloy. For (001) surface we display a c ground state for either Cr or Fe at the surface. For Cr top layer the magnetic moments are larger than in the bulk B2 FeCr while they are slightly enhanced for Fe top layer. For (111) surface an antiferromagnetic coupling between surface and subsurface is always obtained i.e. for either Fe or Cr at the surface. This change of coupling between Fe and Cr (from ferromagnetic to antiferromagnetic) is expected to be fundamental to any explanation of the experimental results obtained for the interface alloying at the Fe/Cr interfaces. Received 23 March 1998