First principles study of the ground state magnetic properties of hypothetical B2-Fe50Al50 multilayers

Abstract

The ground state structural, electronic and magnetic properties of multilayers of B2 Fe-Al stoichiometric (Fe50Al50) phase were studied by first principles calculations in the framework of the density functional theory as a function of the number of layers. From the cohesive energy point of view all, the studied multilayers are more stable in the ferromagnetic state. The calculated equilibrium lattice parameter of the B2-Fe50Al50 phase in the multilayers is smaller than that in bulk. The calculations of the magnetic properties show an enhancement of the total magnetic moment of the B2-Fe50Al50 phase on going from bulk to multilayers structures. The total and partial density of states curves indicate changes in the electronic configuration of surface Fe atoms (relative to that observed in bulk Fe50Al50) in all the studied multilayers. For Fe atoms located at sites in the inner layers, there were observed significant modifications in their electronic distribution only for multilayers with low number of bcc unit cell layers (2 and 4). The increase of the magnetic moment of the multilayers is discussed in terms of the observed enhancement of the local magnetic moment of Fe atoms.