First-principles calculation of influences of La-doping on electronic structures of KNN lead-free ceramics |
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| Authors: | Ting Wang Yan-Chen Fan Jie Xing Ze Xu Geng Li Ke Wang Jia-Gang Wu Jian-Guo Zhu |
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| Affiliation: | (College of Materials Science and Engineering,Sichuan University,Chengdu 610064,China;School of Materials Science and Engineering,Beihang University,Beijing 100191,China;State Key Laboratory of New Ceramics and Fine Processing,School of Materials Science and Engineering,Tsinghua University,Beijing 100084,China) |
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| Abstract: | The electronic structures of lead-free piezoceramic(K_(0.5)Na_(0.5))NbO_3(KNN) and La-doped KNN((K_(0.5)Na_(0.5))0.994 La0.006 NbO_3) 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. |
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