Crystallographic and electronic structure of the Ca2TiMnO6 double perovskite

Abstract

In this work, we report synthesis and crystalline structure study of the Ca2TiMnO6 complex perovskite, by X-ray diffraction experiments and through the application of the Rietveld refinement using the GSAS code. Results revealed the crystallization of the system in a tetragonal perovskite with the characteristic structure given by I4/m (#87) space group and lattice parameters a=5.339(4) Å and c=7.736(6) Å. Ab initio calculations of density of states (DOS) and electronic structure were carried out for this perovskite-like system, by the Density Functional Theory (DFT) and using the Full-potential Linearized Augmented Plane Waves (FP-LAPW) method. The exchange-correlation potential was treated using the Generalized Gradient Approximation (GGA). All calculations were carried-out using spin polarization. For the up spin orientation the compound has a semiconducting behavior and for down spin polarization it behaves like a conductor. The calculated effective magnetic moment in cell was 4.02μB, which is close to the expected value calculated from Hund׳s rules.