Theoretical Investigation of the Metallic Spacer-Layer Formation of Fe/Si Multilayered Films

We have carried out the first-principle electronic structure calculations to investigate the spacer layer formation of Fe/Si multilayered films (MLF) and compared with the results obtained by optical spectroscopy. The computer-simulated spectra based on various structural models of MLF showed that neither FeSi$_2$ nor B2O-phase FeSi, which are semiconducting, could be considered as the spacer layers in the Fe/Si MLF for the strong antiferromagnetic coupling. The optical properties of the spacer extracted from the effective optical response of the MLF strongly support its metallic nature. The optical conductivity spectra of various phases of Fe-Si compounds were calculated and compared with the extracted optical properties of the spacer. From the above theoretical investigations it is concluded that a E2-phase metallic FeSi compound is spontaneously formed at the interfaces during deposition.