Surface dependence of the magnetic configurations of the ordered B2FeCr alloy

Tight-binding linear muffin tin orbitals calculations with generalized grad ient approximation were carried out for the magnetic configurations at the surface of the ferromagnetic ordered B2 FeCr alloys. For both (001) and (11 1) crystallographic phases, non ferromagnetic configurations are shown to b e more stable than the ferromagnetic configuration of the bulk alloy. For ( 001) surface we display a c(2 x 2) ground state for either Cr or Fe at the surface. For Cr top layer the magnetic moments are 700% larger than in the bulk B2 FeCr while they are slightly enhanced for Fe top layer. For (111) s urface an antiferromagnetic coupling between surface and subsurface is alwa ys obtained i.e. for either Fe or Cr at the surface. This change of couplin g between Fe and Cr (from ferromagnetic to antiferromagnetic) is expected t o be fundamental to any explanation of the experimental results obtained fo r the interface alloying at the Fe/Cr interfaces.