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

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...

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Published inPlasma science & technology Vol. 14; no. 5; pp. 442 - 444
Main Author 张乔丽 朱基亮 袁大庆 朱波 王明松 朱小红 范平 左翼 郑永男 朱升云
Format Journal Article
LanguageEnglish
Published 01.05.2012
Subjects
KNN算法
La掺杂
压电效应
密度泛函理论
氧原子
水晶
第一原理计算
镧掺杂
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Summary: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.
Bibliography: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.
ZHANG Qiaoli , ZHU Jiliang , YUAN Daqing , ZHU Bo , WANG Mingsong , ZHU Xiaohong , FAN Ping , ZUO Yi , ZHENG Yongnan and ZHU Shengyun （1China Institute of Atomic Energy, Beijing 102413, China ;Department of Materials Science, Siehuan University, Chengdu 610064, China）
34-1187/TL
piezoelectricity, La-doping effect, K0.5Na0.sNbO3 crystal, first-principle cal-culation, electric field gradient
ISSN:1009-0630
DOI:10.1088/1009-0630/14/5/26