ABO3-type perovskite crystals are important for numerous technological applications in electro optics, waveguides, laser frequency doubling, high capacity computer memory cells, etc.. The perovskite-type materials have been under intensive investigation at least for half a century, but, from theoretical point of view, a proper description of their electronic properties is still an area of active research.The PbTiO3perovskites has attracted considerable attention in the last years because it is interesting semiconductor materials with active optical properties such as electroluminescence and photoluminescence (PL) at low temperature and thus may be used as new optoelectronic devices with superior performance. Due to its high technological interestPbTiO3perovskites are also the focus of numerous theoretical–computational studies. The PbTiO3 is classical representatives of perovskites belonging to the AIIBIVO3 group. So the present Ab- Initio study is plan to evaluate the different parameters of PbTiO3.
ABO3-type perovskite, PbTiO3, AIIBIVO3 group, electroluminescence.