Ab initio computer simulation of adsorption of a Fe monolayer on Si(111)

Computer simulation of adsorption of an Fe monolayer on Si(111) is carried out in the generalized gradient approximation in the density functional theory. It is shown that mixing of Fe and Si atoms followed by the replacement of Si atoms and the formation of a silicide-like film containing two types of domains (with the A8 and B8 structure) takes place in the course of deposition. Analysis of the atomic structure of this compound shows that the formation of this interface makes it possible to obtain an FeSi film (with the CsCl-type structure) as well as FeSi₂ film (with a CaF₂-type structure).