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 in | Plasma science & technology Vol. 14; no. 5; pp. 442 - 444 |
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Main Author | |
Format | Journal Article |
Language | English |
Published |
01.05.2012
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Subjects | |
Online Access | Get full text |
ISSN | 1009-0630 |
DOI | 10.1088/1009-0630/14/5/26 |
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Abstract | 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. |
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AbstractList | 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. |
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 |
AuthorAffiliation | China Institute of Atomic Energy, Beijing 102413, China Department of Materials Science, Sichuan University, Chengdu 610064, China |
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Notes | 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 |
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Snippet | 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... |
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SubjectTerms | 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 |
Title | The First-Principle Calculation of La-doping Effect on Piezoelectricity in Tetragonal KNN Crystal |
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