The First-Principle Calculation of La-doping Effect on Piezoelectricity in Tetragonal KNN Crystal

被引：0

作者：

Zhang Qiaoli ^{[1
]}

Zhu Jiliang ^{[2
]}

Yuan Daqing ^{[1
]}

Zhu Bo ^{[2
]}

Wang Mingsong ^{[2
]}

Zhu Xiaohong ^{[2
]}

Fan Ping ^{[1
]}

Zuo Yi ^{[1
]}

Zheng Yongnan ^{[1
]}

Zhu Shengyun ^{[1
]}

机构：

[1] China Inst Atom Energy, Beijing 102413, Peoples R China

[2] Sichuan Univ, Dept Mat Sci, Chengdu 610064, Peoples R China

来源：

PLASMA SCIENCE & TECHNOLOGY | 2012年 / 14卷 / 05期

关键词：

piezoelectricity; La-doping effect; K0.5Na0.5NbO3; crystal; first-principle calculation; electric field gradient;

D O I：

10.1088/1009-0630/14/5/26

中图分类号：

O35 [流体力学]; O53 [等离子体物理学];

学科分类号：

070204 ; 080103 ; 080704 ;

摘要：

The La-dopping effect on the piezoelectricity in the K0.5Na0.5NbO3 (KNN) crystal with a tetragonal phase is investigated for the first time using the first-principle calculation based on density functional theory. The full potentiallinearized augumented plane wave plus local orbitals (APW-LO) method and the supercell method are used in the calculation for the KNN crystal with and without the La doping. The results show that the piezoelectricity originates from the strong hybridization between the Nb atom and the O atom, and the substitution of the K or Na atom by the La impurity atom introduces the anisotropic relaxation and enhances the piezoelectricity at first and then restrains the hybridization of the Nb-O atoms when the La doping content further increases.

引用

页码：442 / 444

页数：3

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