Magnetism of 3d transition metal monolayers on Pd(001) surface: density functional theory study

Abstract

In this article we present a report on the total energy calculations for the series of 3d transition metals as monolayers on Pd(001) surface using the density functional theory simulation. Analysis of total energy and magnetic moment shows that the first four atoms, i.e., Sc, Ti, V and Cr, favor p(1×1) ferro-magnetic configuration. Manganese prefers c(2×2) anti-ferromagnetic configuration on this surface. For the next three 3d transition metals, iron, cobalt and nickel, both p(1×1) (ferro-magnetic) and c(2×2) (antiferro-magnetic) configurations exist with a little difference in total energy. Copper and zinc monolayers do not show any magnetic ordering on the Pd(001) surface. Magnetic moment of vanadium in p(1×1) configuration is 2.41μＢ per atom, which is in contrast to the previously reported 0.51μＢ using full-potential linearized augmented-plane-wave method. For the rest 3d atoms, the present results are very close to the available research results both quantitatively and qualitatively.