Ab initio and cluster expansion study of surface alloys of Fe and Au on Ru(0001) and Mo(110): Importance of magnetism

We have performed ab initio density functional theory calculations to study freestanding alloy monolayers of Fe and Au in centered rectangular and hexagonal geometries, as well as Fe-Au surface alloys on Ru(0001) and Mo(110) substrates. Though Fe and Au are bulk immiscible, in all four classes of systems we obtain negative formation energies. While the properties of the two classes of freestanding monolayers are roughly similar, with small …