Lattice distortions and/or intercalation as ways to induce magnetism in a-FeSi2: a theoretical study

Abstract

The possibilities to induce magnetism in the non-magnetic bulk alpha-FeSi2 by means of lattice distortions or intercalation with metal or non-metal ions of light elements is investigated theoretically by combined ab initio and model methods. We find that the distortions indeed can induce the formation of magnetic moment on iron atoms in certain local environments; however, the required strength of the distortions often is too large to be achieved in experiments. For this reason we suggest using "chemical pressure" that is, intercalating the alpha-FeSi2 films by light elements. We find that some of such variants have promising characteristic.