Electronic Properties and Magnetic Moment Distribution on Perovskite Type Slabs: Sr₂FeMoO₆, SrFeO₃ and SrMoO₃

Perovskite type slabs were excised from the Sr₂FeMoO₆, SrFeO₃ and SrMoO₃ bulk double perovskites, respectively, leaving (001) free surfaces. Supercells were built up for each slab, keeping a 10 Å initial free space, to optimize the geometry. Once the minimum energy state was identified, the electronic and magnetic properties of the [001] oriented slabs have been calculated within the Density Functional Theory (DFT) scheme, with the Hubbard-corrected Local Density Approximation (LDA+U) and the CA-PZ functional. Magnetic moment for each atom in the systems was calculated; spin values for the Mo atoms are -0.02Latin small letter h with stroke, - 0.13Latin small letter h with stroke and 0.56Latin small letter h with stroke for the SrMoO₃ slab system case and they are aligned antiferromagnetically. Contrarily, Mo magnetic moments in the Sr₂FeMoO₃ slab system align antiferromagnetically to the corresponding Fe atoms, being around 10% in magnitude; meanwhile, Fe moments increase and align ferromagnetically in SrFeO₃. The Densities of States (DOS) and band structures were calculated also to study the electronic behaviors. The vacuum region changes from the initial 10 Å, as geometry stabilizes for all the slab cases; however, slab images separation evolves notoriously different for each model.