First-principles calculation of influences of La-doping on electronic structures of KNN lead-free ceramics

被引：1

作者：

王挺 ^{[1
,2
]}

樊晏辰 ^{[3
]}

邢洁 ^{[1
]}

徐泽 ^{[2
]}

李庚 ^{[2
]}

王轲 ^{[2
]}

吴家刚 ^{[1
]}

朱建国 ^{[1
]}

机构：

[1] College of Materials Science and Engineering,Sichuan University

[2] State Key Laboratory of New Ceramics and Fine Processing,School of Materials Science and Engineering,Tsinghua University

[3] School of Materials Science and Engineering,Beihang University

来源：

Chinese Physics B | 2020年 / 29卷 / 06期

基金：

中国国家自然科学基金;

关键词：

(K0.5Na0.5)Nb O3(KNN); piezoelectricity; first-principles calculation; electronic structure;

D O I：

暂无

中图分类号：

TQ174.1 [基础理论];

学科分类号：

0805 ; 080502 ;

摘要：

The electronic structures of lead-free piezoceramic(K;Na;)NbO;（KNN） and La-doped KNN((K;Na;)0.994 La0.006 NbO;) are studied by using first principles calculation on the basis of density functional theory（DFT）. The results reveale that the piezoelectricity stems from strong hybridization between the Nb atom and the O atom. At the same time, the K or Na atoms are replaced by the La doping atoms, which brings about the anisotropic relaxation. The La doping reduces the forbidden band, at the same time it makes Fermi surfaces shift toward the energetic conduction band（CB） of KNN. With the increase of La-doping intent, the phase structure of KNN extends from O-phase to T-phase and improves the piezoelectric properties of KNN.

引用

页码：599 / 603

页数：5

共 3 条

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周树兰 ;

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江向平 ;

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结构化学, 2012, 31 (08) :1095-1104

[2]

Defect suppression in CaZrO3‐modified (K, Na)NbO3‐based lead‐free piezoceramic by sintering atmosphere control[J] . Hao‐Cheng Thong,Qi Li,Mao‐Hua Zhang,Chunlin Zhao,Kevin Xiu Huang,Jing‐Feng Li,Ke Wang. Journal of the American Ceramic Society . 2018 (8)

[3]

Preparation and characterization of piezoelectric ceramic–polymer composite thick films by aerosol deposition for sensor application[J] . Jong-Jin Choi,Byung-Dong Hahn,Jungho Ryu,Woon-Ha Yoon,Byoung-Kuk Lee,Dong-Soo Park. Sensors & Actuators: A. Physical . 2009 (1)

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