DFT computations combined with semiempirical modeling of variations with temperature of spectroscopic and magnetic properties of Gd-doped PbTiO.

The rare-earth or 3d transition metal dopants in perovskites have potential to induce interesting features, thus opening opportunities for investigations and applications. Hence, understanding some features, , defect structure, site of incorporation, valence state, and mechanism of charge compensation, in a wide range of temperature is crucial for their technological applications. A comprehensive understanding of the mechanism of structural changes in PbTiO doped with trivalent rare-earths is significant for their potential applications in photonics.