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Chin. Phys. B, 2020, Vol. 29(6): 067702    DOI: 10.1088/1674-1056/ab84db
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

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

Ting Wang(王挺)1,3, Yan-Chen Fan(樊晏辰)2, Jie Xing(邢洁)1, Ze Xu(徐泽)3, Geng Li(李庚)3, Ke Wang(王轲)3, Jia-Gang Wu(吴家刚)1, Jian-Guo Zhu(朱建国)1
1 College of Materials Science and Engineering, Sichuan University, Chengdu 610064, China;
2 School of Materials Science and Engineering, Beihang University, Beijing 100191, China;
3 State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084, China
Abstract  The electronic structures of lead-free piezoceramic (K0.5Na0.5)NbO3 (KNN) and La-doped KNN ((K0.5Na0.5)0.994La0.006NbO3) 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.
Keywords:  (K0.5Na0.5)NbO3 (KNN)      piezoelectricity      first-principles calculation      electronic structure  
Received:  20 February 2020      Revised:  26 March 2020      Published:  05 June 2020
PACS:  31.15.A- (Ab initio calculations)  
  77.65.-j (Piezoelectricity and electromechanical effects)  
  77.84.Cg (PZT ceramics and other titanates)  
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 51572143, 51822206, and 51932010).
Corresponding Authors:  Ke Wang, Jian-Guo Zhu     E-mail:  wang-ke@tsinghua.edu.cn;nic0400@scu.edu.cn

Cite this article: 

Ting Wang(王挺), Yan-Chen Fan(樊晏辰), Jie Xing(邢洁), Ze Xu(徐泽), Geng Li(李庚), Ke Wang(王轲), Jia-Gang Wu(吴家刚), Jian-Guo Zhu(朱建国) First-principles calculation of influences of La-doping on electronic structures of KNN lead-free ceramics 2020 Chin. Phys. B 29 067702

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