First-principles study on the structural, elastic, piezoelectric and electronic properties of (BaTiO3, LiTaO3)-modified KNbO3

被引：10
|
作者：
Li, Hui [1 ]
Wang, Lei [1 ]
Xu, Longzhou [1 ]
Li, Anping [1 ]
Mao, Peng [1 ]
Wu, Qianpeng [1 ]
Xie, Zhengyang [1 ]
机构：
[1] Changan Univ, Sch Mat Sci & Engn, Xian 710064, Shaanxi, Peoples R China
来源：
MATERIALS TODAY COMMUNICATIONS | 2021年 / 26卷
关键词：
BaTiO3LiTaO3)-modified KNbO3; Elastic properties; Electronic properties; Piezoelectric properties; First-principles;
D O I：
10.1016/j.mtcomm.2021.102092
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The structural, elastic, piezoelectric and electronic properties of the orthorhombic phase KNbO3 and (BaTiO3, LiTaO3)-modified KNbO3 were investigated by first-principles calculations. The results show that the modifications have effects on the elastic properties of KNbO3 and strengthen the anisotropy. Born effective charge shows that piezoelectricity derived from the interaction between O-Nb atoms. Piezoelectric constant has been significantly improved by 3 similar to 5 times with the modifications of BaTiO3 or LiTaO3. This study may provide a theoretical insight of KNbO3 and a better understanding of (BaTiO3, LiTaO3)-modified KNbO3 for their piezoelectricity.
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页数：7
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