Structure,Phase Transition,and Electronic Properties of K1−xNaxNbO3 Solid Solutions from First‐Principles Theory |
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| Authors: | Shi‐Yu Liu Shiyang Liu De‐Jun Li Yaogen Shen Hongli Dang Yingdi Liu Wenhua Xue Sanwu Wang |
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| Affiliation: | 1. College of Physics and Materials Science, Tianjin Normal University, , Tianjin, 300387 China;2. Institute of Information Optics, Zhejiang Normal University, , Jinhua, Zhejiang, 321004 China;3. Department of Mechanical and Biomedical Engineering, City University of Hong Kong, , Kowloon, Hong Kong;4. Department of Physics and Engineering Physics, The University of Tulsa, , Tulsa, Oklahoma, 74104 |
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| Abstract: | With extensive first‐principles calculations, we investigated the geometric structure, phase transition, and electronic properties of orthorhombic, monoclinic, and tetragonal K1?xNaxNbO3 (KNN) as functions of the Na content. We found that KNN undergoes an orthorhombic‐to‐monoclinic‐to‐orthorhombic phase transition when the Na content is gradually increased. We also found that the polarization vector of the monoclinic phase can be rotated more easily than those of the orthorhombic and tetragonal phases, giving rise to an enhanced piezoelectric response of the monoclinic KNN. Furthermore, our calculations provide an interpretation for the experimentally observed unusual broad peak of the KNN piezoelectric parameters. |
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