Eur. Phys. J. B 22, 497-503 (2001)
https://doi.org/10.1007/s100510170100

Magnetic reconstructions at the surface of the B2 FeV alloy

¹ Département de Physique, Faculté des Sciences, Université Mouloud Mammeri de Tizi-ouzou, 15000 Tizi-Ouzou, Algeria
² École Polytechnique Fédérale de Lausanne, Institut de Microsystèmes (BM 3.133), Département de Microtechniques, 1015 Lausanne, Switzerland
³ Departamento de Física, Facultad de Ciencias, Universidad de Oviedo, C./ Calvo Sotelo s/n, 33007 Oviedo, Spain
⁴ IPCMS-GEMM, 23 rue du Loess, 67037 Strasbourg, France

Corresponding author: ^a farid.amalou@epfl.ch

Received: 11 August 2000
Revised: 8 June 2001
Published online: 15 August 2001

Abstract

We present an ab initio study of the magnetic surface reconstructions of the 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 the bulk alloy. When Fe is at the (001) surface, a c(2x2) in-plane antiferromagnetic order is found to be the ground state with magnetic moments of -2.32ub and 2.27ub. A p(1x1)↓ ferromagnetic order is displayed in case of V toplayer with a magnetic moment of -1.83ub. At the (111) surface, we obtain for Fe toplayer two solutions p(1x1)↑ and p(2x1). The configuration p(1×1)↑ is found to be the ground state with a magnetic moment per atom of 2.34ub. For V toplayer, only the p(1x1)↓ solution is obtained with a moment of -0.84ub. In all cases, the Fe-V coupling is always antiparallel like in the bulk. Our results are discussed and compared to experiments.