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

ZHANG Qiaoli (张乔丽); ZHU Jiliang (朱基亮); YUAN Daqing (袁大庆); ZHU Bo(朱波); WANG Mingsong (王明松); ZHU Xiaohong(朱小红); FAN Ping (范 平); Zuo Yi(左 翼); Zheng Yongnan(郑永男); Zhu Shengyun(朱升云)

doi:10.1088/1009-0630/14/5/26

Plasma Science and Technology > 2012 > 14(5): 442-444. > DOI: 10.1088/1009-0630/14/5/26

ZHANG Qiaoli (张乔丽), ZHU Jiliang (朱基亮), YUAN Daqing (袁大庆), ZHU Bo(朱波), WANG Mingsong (王明松), ZHU Xiaohong(朱小红), FAN Ping (范平), Zuo Yi(左翼), Zheng Yongnan(郑永男), Zhu Shengyun(朱升云). The First-Principle Calculation of La-doping Effect on Piezoelectricity in Tetragonal KNN Crystal[J]. Plasma Science and Technology, 2012, 14(5): 442-444. DOI: 10.1088/1009-0630/14/5/26

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

1.
China Institute of Atomic Energy, Beijing 102413, China
2.
Department of Materials Science, Sichuan University, Chengdu 610064, China

Funds: supported by National Nature Science Foundation of China ( No.11075110)

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Received Date: May 16, 2011

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Abstract

Abstract

The La-dopping effect on the piezoelectricity in the K_0.5Na₀.₅NbO₃ 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.
- Piezoelectricity,
- La-doping effect,
- K_0.5Na₀.₅NbO₃crystal,
- First-principle calculation,
- Electric field gradient

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