Synthesis and Calculation of Structural, Morphologic, Electric, and Electronic Properties of the Sr $$_{2}$$ 2 TiCrO $$_{6}$$ 6 Double Perovskite

Abstract

In this work, we report the synthesis and crystalline structure study of the Sr\(_{2}\)TiCrO\(_{6}\) complex perovskite by X-ray diffraction experiments and through the application of Rietveld refinement using the GSAS code. Results revealed the crystallization of the system in a tetragonal perovskite with characteristic structure given by P4/mnc (#128) space group and lattice parameters a \(\,=\,\)5.5509 and c \(\,=\,\)7.8501 A. SEM images of the surface of the samples reveal the strongly granular character thereof. Polarization measurements as a function of applied fields reveal hysteresis curves which are characteristic of the ferroelectric materials. The relative dielectric constant was obtained to be 31.25. Ab initio calculations of density of states (DOS) and electronic structure were carried out for this perovskite-like system 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. For the up spin orientation, the compound has a nonconductor behavior.