Antiferroelectricity of NaNbO3: Single-crystal experimental study and first-principles calculation |
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| Authors: | Dong Yang Yuanyuan Zhang Xuping Wang Qian Li Jing-Feng Li |
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| Affiliation: | 1. State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing, China;2. Advanced Materials Institute, Qilu University of Technology (Shandong Academy of Sciences), Jinan, China |
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| Abstract: | Similar to the canonical antiferroelectric (AFE) compound PbZrO3 in Pb(Zr,Ti)O3 solid-solutions, the presence of double hysteresis loops and that of electric field–induced phase transitions are important characteristics of NaNbO3 AFE materials; yet the phase transition behavior in the latter system is typically irreversible with the related mechanisms not fully understood. Here, we explore the phase transition mechanism of ferroelectric and AFE phases in NaNbO3 based on measurements of single crystals with different directions in conjunction with density-functional theory (DFT) calculations. The tilting and distortion behaviors of the NbO6] octahedra are explained by DFT, and the ion displacement in the lattice is traced. The tilting and distortion behaviors of the NbO6] octahedra with different orientations are compared. We confirm that the tilt and distortion of the NbO6] octahedra along the 1 1 1] direction is the main reason to improve the stability of AFE phase. This conclusion is verified by the experimental characterizations of large-size NaNbO3 single crystals successfully obtained in this study. |
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| Keywords: | antiferroelectricity first-principles calculations NaNbO3 single crystal |
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