Abstract
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 10Å 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 –0.02ħ, − 0.13ħ and 0.56ħ 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 10Å, as geometry stabilizes for all the slab cases; however, slab images separation evolves notoriously different for each model.
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