Electronic and magnetic properties of an iron perovskite slab

From the [001] grown Sr₂FeMoO₆ double perovskite (SFMO) it was excised a slab with (001) free surfaces and half c wide. A supercell was constructed with that slab, leaving a 10 Å vacuum region along the [001] direction, in such a way that it is possible to deal with the slab as an insulated system. After the corresponding geometry optimization, the electronic and magnetic properties of the oriented slab were calculated. All calculations were made within the Density Functional Theory (DFT) scheme, with the Generalized Gradient Approximation (GGA), using the Perdew-Burke-Ernzerhof functional (PBE). The calculated values for each atomic magnetic moment were such that Fe atoms have the higher spin value (2.947ħ) for the SFMO system and are ferromagnetically aligned. Also the Density of States (DOS) and band structure were calculated, because the main SFMO bulk feature is the half-metallic behavior.