Bidimensional Perovskite Systems for Spintronic Applications

The half-metallic behavior of the perovskite SrFeMoO (SFMO) suggests that this material could be used in spintronic applications. Indeed, SFMO could be an attractive material for multiple applications due to the possibility that its electronic properties could be changed by modifying its spatial confinement or the relative contents of its constituent transition metals. However, there are no reports of theoretical studies on the properties of confined SFMOs with different transition metal contents. In this work, we studied the electronic properties of SFMO slabs using spin-polarized first-principles density functional theory along with the Hubbard-corrected local density approximation and a supercell scheme. We modeled three insulated SFMO slabs with Fe:Mo atomic ratios of 1:1, 1:0, and 0:1; all with free surfaces parallel to the (001) crystal plane. The results show that the half-metallicity of the SFMO is lost upon confinement and the material becomes a conductor, regardless of the ratio of Fe to Mo. It was also observed that the magnetic moment of the slab is strongly influenced by the oxygen atoms. These results could prove useful in attempts to apply SFMOs in fields other than spintronics. Graphical abstract Losing the metallic behaviour: density of states changes, around the Fermi level, due to the Fe/Mo ratio for bidimensional perovskite systems.