Complex reconstructions and interdiffusion in γ-iron films on Cu(100) — ab-initio study

Abstract We present first-principles local-spin-density investigations of complex reconstructions of thin γ-iron films epitaxially grown on Cu(1 0 0) surfaces. We show that quite substantial lateral and vertical modulations of the surface (and partly also of the deeper layers) can occur. Generally quite good agreement with experimental structure determinations is achieved, but some discrepancies subsist. Therefore, we have investigated the possibility that interdiffusion during growth leads to interfacial mixing and/or surfactant effect.