Ab initio modelling of the effects of varying Zr (Ti) concentrations on the atomic and electronic properties of stoichiometric PZT solid solutions

被引：5

作者：

Gopejenko, A. ^{[1
]}

Piskunov, S. ^{[1
]}

Zhukovskii, Yu F. ^{[1
]}

机构：

[1] Univ Latvia, Inst Solid State Phys, Riga, Latvia

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2017年 / 1104卷

关键词：

Cubic Pb(ZrxTi1-x)O-3 solid solution; Hybrid B3PW calculations; Change of PZT atomic and electronic structure; OPTICAL-PROPERTIES; THIN-FILMS; PBTIO3; PBZRO3; FERROELECTRICITY; 1ST-PRINCIPLES; PEROVSKITE; ABSORPTION; TRANSITION; BATIO3;

D O I：

10.1016/j.comptc.2017.02.006

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Lead zirconate titanate Pb(ZrxTi1-x)O-3 solid solution is considered as one of the most advanced ferroelectric and piezoelectric materials. Consequent variation of Zr (Ti) concentrations significantly affects the atomic and electronic properties of PZT structures. To perform ab initio modelling of different morphologies for lead zirconate titanate, we are using approach of hybrid density functiOnal B3PW as implemented in CRYSTAL14 computer code. In this study, we are performing large-scale calculations of such PZT parameters as optimized lattice constants, atomic charges and bond populations, as well as band structure (e.g., band gap) and density of states. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：56 / 60

页数：5

共 35 条

[1] Direct observation of covalency between O and disordered Pb in cubic PbZrO3 [J].