Density functional theory (DFT) investigation on the structure and electronic properties of the cubic perovskite PbTiO3

被引：31
|
作者：
Lv, Huizhi [1 ]
Gao, Hongwei [1 ]
Yang, Yue [1 ]
Liu, Lekun [1 ]
机构：
[1] Wenzhou Med Coll, Inst Watershed Sci & Environm Ecol, Wenzhou 325035, Zhejiang, Peoples R China
来源：
APPLIED CATALYSIS A-GENERAL | 2011年 / 404卷 / 1-2期
关键词：
PbTiO3; Perovskite; DOS; DFT; PLANE-WAVE; FERROELECTRICITY; ENERGY;
D O I：
10.1016/j.apcata.2011.07.010
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：
This paper describes how to build models of PbTiO3 crystal in the material studio and how to do CASTEP calculation. This article focuses on discussing the best CASTEP calculation and pseudopotential, and analyzing the structure and properties of PbTiO3, namely the band structure and density of states (DOS). The calculated results are in good agreement with the experimental ones. The purpose of this paper is to prove the feasibility and accuracy of calculation. (C) 2011 Elsevier B.V. All rights reserved.
引用
收藏
页码：54 / 58
页数：5
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