Antiferromagnetic polarization at Mn/V(001) interfaces

Abstract

The magnetic map of a few Mn monolayers on V͑001͒ substrates is investigated by ab initio densityfunctional theory within a generalized gradient approximation. We have found that a perfect layer-by-layer growth of the Mn film on V͑001͒ is unstable against interdiffusion between Mn and V at the interface. The magnetic ground states found in the range of 1-3 monolayers ͑ML͒ of Mn present layered antiparallel couplings with high magnetic moments at the surface Mn atoms (ϳ3 B ). A buried Mn ML is shown to be more stable than the Mn monolayer on the V͑001͒ surface and the 2-ML MnV/V͑001͒ surface ordered alloy. A buried alloy, i.e., V/Mn-V/V͑001͒, is also found more stable as compared to clustering Mn buried ML in V͑001͒, and to a clean V͑001͒ surface, whereas the surface ordered alloy is instable against the Mn overlayer and clean V͑001͒ surface. As for the effect of magnetism on the stability of a monolayer with respect to a bilayer, we show that the formation energy sign changes from the paramagnetic to the spin-polarized case.