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The effects of pressure on electronic and optical properties of PbTiO 3  (PTO) are studied by using first-principles calculation. Cubic paraelectric PTO (CP-PTO) is the most stable and has the strongest deformation resistance. The band gap of pre-perovskite PTO (PP-PTO) is 1.26 eV, and it has the smallest band gap at 30 GPa among the three phases. With pressure rising, the delocalization of O-2p and Ti-3d orbitals for the three phases gradually increases, which manifests that the absorption peaks and reflectivity peaks of CP-PTO and tetragonal ferroelectric PbTiO 3  (TP-PTO) shift to the direction of high frequency wave. The absorption peak and reflection peak of PP-PTO are transparent to light when pressure up to 20 GPa.

First-Principles Study of Structure and Optical Properties of Perovskite PbTiO 3 under Pressure