A DFT study of substrate effect on the magnetism of V(001) surface

The effect of isoelectric transition metals (TM) Nb and Ta on the magnetism of the V(001) surface is investigated from first principles using Density functional theory (DFT), with the generalized gradient approximation (GGA). Ferromagnetic (FM) moments of 2.5 μ_B and 2.2 μ_B are obtained for the relaxed surface V monolayer (ML) in the V/Nb(001) and the V/Ta(001) systems respectively, at T = 0 K. The values are almost twice of those obtained with Mo and W of group VIB and can be attributed to the comparatively smaller bandwidths of the substrates Nb and Ta. Small induced magnetic moments are present on the Nb and Ta interfacial layers, which are coupled anti-ferromagnetically with the V ML.