Electronic structure and spin polarisation of the transition metal thin film V(100)

Abstract

The electronic structure and spin-polarisation of five-layer vanadium (100) thin films have been calculated using the self-consistent-charge spin-polarised discrete variational X alpha method. The calculations were made for the three thin-film spacings between the surface and the inner adjacent layers at the bulk value, at a 10% contracted value and at a 10% expanded value. The bandstructures the layer density of states and the charge and spin densities are presented. It is shown that the spin polarisation appears on the surface layer and that the magnetic moment is more than 0.2 mu _B for each atom on the surface. The surface relaxation affects the distribution of the spin polarisation on the inner layers as well as on the surface layer.