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

doi:10.1088/1674-1056/ab84db

Abstract The electronic structures of lead-free piezoceramic (K_0.5Na_0.5)NbO₃ (KNN) and La-doped KNN ((K_0.5Na_0.5)_0.994La_0.006NbO₃) 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: (K_0.5Na_0.5)NbO₃ (KNN) piezoelectricity first-principles calculation electronic structure

Received: 20 February 2020
Revised: 26 March 2020
Accepted manuscript online:

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

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