Thickness dependence of magnetism in the vanadium overlayers on Ag(0 0 1): a first-principles study

Abstract We present the thickness dependence of magnetism of V overlayers on Ag(0 0 1) by using the all-electron full-potential linearized augmented plane wave method within the local spin density approximation. We considered 1–4 monolayer (ML) V overlayers on Ag(0 0 1). The magnetic moment of the surface V layer in the 1 ML V/Ag(0 0 1) is calculated to be 2.02 μ B , similar to that of the previous works. On the other hand, the surface V magnetic moment in the 2 ML V/Ag(0 0 1) is calculated to be 1.67 μ B , which is rather larger than that by Fu et al. In the 3 ML V/Ag(0 0 1), the magnetic moments of all the V layers are suddenly decreased to ∼0.2 μ B and the total energy of the ferromagnetic state is marginally stable than that of the paramagnetic one. The 4 ML V overlayer on Ag(0 0 1) is calculated to be nonmagnetic, from the total energy calculations. It is considered, from the calculated paramagnetic density of states, that the increasing V overlayer thickness changes the overall shapes of the local DOS of the V layers, and it affects on magnetism of the V/Ag(0 0 1) system.