The Magnetism of a Ni Monolayer on Vanadium: Structure and Exchange Correlation Effects

Abstract

The influence of structure and exchange correlation on the electronic and magnetic properties of a Nickel monolayer on Vanadium is investigated using the density functional theory with norm-conserving pseudopotentials. The Ni and Ni/V surfaces in the (001) direction have been simulated by using a seven layer slab to calculate the structural, electronic and magnetic properties. The bcc structure of the substrate V induces an artificial bcc structure for the Ni monolayer. This results in a quenching of the Ni surface magnetic moment due to expansion and d band hybridization. The results predict a ferromagnetic p1 × 1 Ni surface with negligible values of moments within the local density approximation (LDA) and the generalized gradient approximation (GGA) exchange correlations. In contrast, there is no agreement for the induced magnetism in the interfacial V layer for the two exchange correlations; the magnetic moment values obtained are ∼zero and 1.32 μB for LDA and GGA respectively.