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The effects of Co addition on the chemical and electronic structure ofPbTiO$_3$ were explored both by theory and through experiment. Cobalt wasincorporated to PbTiO$_3$ during sol gel process. The XRD data of the compoundsconfirmed the perovskite structure for the pure samples. The XRD linesbroadened and showed emerging cubic-like features as the Co incorporationincreased. The changes in the XRD pattern were interpreted as double perovskitestructure formation. $^{207}$Pb NMR measurements revealed a growing isotropiccomponent in the presence of Co. In line with the experiments, DFT calculatedchemical-shift values corroborate isotropic coordination of Pb suggesting theformation of cubic Pb$_2$CoTiO$_6$ domains in the prepared samples. Thestate-of-the-art hybrid functional first-principles calculations indicateformation of Pb$_2$CoTiO$_6$ with cubic structure and confirms that Co additioncan decrease oxygen binding energy significantly. Experimental UV-Visspectroscopy results indicate that upon addition of Co, the band gap is shiftedtowards visible wavelengths which was confirmed by the energy bands andabsorption spectra calculations. The oxygen binding energies were determined bytemperature programmed reduction (TPR) measurements. Upon addition of Co, TPRlines shifted to lower temperatures and new features appeared in the TPRpatterns. This shift was interpreted as weakening of oxygen cobalt bondstrength. The change in the electronic structure by the alterations of oxygenvacancy formation energy and bond lengths upon Co insertion are determined byDFT calculations.

Double Perovskite Structure Induced by Co Addition to PbTiO$_3$ : Insights from DFT and Experimental Solid State NMR Spectroscopy