Síntese, caracterização e estudo das propriedades do haleto inorgânico Cs₂Au₂Cl₆ utilizando a teoria do funcional da densidade (DFT)

Abstract

In this work, the properties of the double perovskite Cs₂Au₂Cl₆ were studied through a combination of experimental techniques together with Density Functional Theory (DFT). This compound was synthesized through the slow evaporation technique and its structure was determined through a single crystal X-ray diffraction measurement. From the DFT approximations, it was possible to perform a structural optimization calculation and then a calculation of the band structure of this compound. Finally, its Raman spectrum was measured and, using the density functional perturbation theory (DFPT) approximation, a calculation of the normal modes at the Γ point was performed in order to discuss our experimental results based on our theoretical results.