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

被引：0

作者：

张乔丽 ^{[1
]}

朱基亮 ^{[2
]}

袁大庆 ^{[1
]}

朱波 ^{[2
]}

王明松 ^{[2
]}

朱小红 ^{[2
]}

范平 ^{[1
]}

左翼 ^{[1
]}

郑永男 ^{[1
]}

朱升云 ^{[1
]}

机构：

[1] China Institute of Atomic Energy

[2] Department of Materials Science,Sichuan

来源：

Plasma Science and Technology. | 2012年 / 14卷 / 05期

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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

页数：3

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