Magnetic reconstructions at the surface of the B2FeV alloy

We present an ab initio study of the magnetic surface reconstructions of th e B2 FeV alloy using a self-consistent tight-binding linearized muffin tin orbital method developed in the atomic spheres approximation. For (001) and (111), the surface reconstruction stabilizes configurations unstable in th e bulk alloy. When Fe is at the (001) surface, a c(2 x 2) in-plane antiferr omagnetic order is found to be tile ground state with magnetic moments of - 2.32 muB and 2.27 muB. A p(1 x 1)down arrow ferromagnetic order is displaye d in case of V toplayer with a magnetic moment of -1.83 muB. At the (111) s urface, we obtain for Fe toplayer two solutions p(1 x 1)up arrow and p(2 x 1). The configuration p(1 x 1)up arrow is found to be the ground state with a magnetic moment per atom of 2.34 muB. For V toplayer, only the p(1 x 1)d own arrow solution is obtained with a moment of -0.84 muB. In all cases, th e Fe-V coupling is always antiparallel like in the bulk. Our results are di scussed and compared to experiments.