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

被引：0
|
作者：
Qin, Zhuolin [1 ]
Wen, Zhiqin [1 ]
Wang, Mingze [1 ]
Li, Zhen [1 ]
Zou, Zhengguang [1 ]
机构：
[1] Guilin Univ Technol, Sch Mat Sci & Engn, Minist Educ, Key Lab New Proc Technol Nonferrous Met & Mat, Guilin, Peoples R China
来源：
INTEGRATED FERROELECTRICS | 2022年 / 230卷 / 01期
基金：
中国国家自然科学基金;
关键词：
Perovskite-type PbTiO3; first-principles; optical properties; pressure; ELECTRONIC-PROPERTIES; ENERGY; APPROXIMATION; DYNAMICS;
D O I：
10.1080/10584587.2022.2102814
中图分类号：
TM [电工技术]; TN [电子技术、通信技术];
学科分类号：
0808 ; 0809 ;
摘要：
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.
引用
收藏
页码：210 / 224
页数：15
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