Crystallographic and Electronic Structure of the Sr₃Sb₂CoO₉ Triple Perovskite

Compounds The perovskites are materials with physical and chemical characteristics that make them optimal for application in the technological and scientist. When the ideal formula of perovskite ABO₃ is modified by introducing a special structural arrangement can get to get triple perovskites, which correspond to the formula A₃B₂B'O₉. In this work we report the synthesis process and the study of electronic structure and crystal Sr₃Sb₂CoO₉ new triple perovskite. From the experiments of X-ray Diffraction and the application of the Rietveld refinement method was revealed that the system crystallizes in a perovskite structure with a characteristic triple given by the space group Immm (#71) and lattice parameters a=9.791(9) Å, b=5.656(7) Å and c=16.957(8) Å. Ab initio calculations of density of states (DOS) and electronic structure were carried out for this perovskite-like system by using the Quantum EXPRESSO code. The exchange-correlation potential was treated using the Generalized Gradient Approximation (GGA). All calculations were carried-out using spin polarization.