First-Principles Study of Structure and Optical Properties of Perovskite PbTiO3 under Pressure

作者：Qin, Zhuolin; Wen, Zhiqin; Wang, Mingze; Li, Zhen; Zou, Zhengguang^*

来源：Integrated Ferroelectrics, 2022, 230(1): 210-224.

DOI：10.1080/10584587.2022.2102814

• Perovskite-type PbTiO3
• first-principles
• optical properties
• pressure

The effects of pressure on electronic and optical properties of PbTiO3 (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 PbTiO3 (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.

• 单位
  桂林理工大学