First-principles calculations of electrical properties, structure, and phase transition of K1−xNaxNbO3 solid solutions

Literature Information

Publication Date 2017-09-11
DOI 10.1039/C7CP05728H
Impact Factor 3.676
Authors

Dong Yang, Qizhen Chai, Lingling Wei, Xiaolian Chao, Zupei Yang


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Abstract

The structure, total energy and orthorhombic as well as tetragonal electronic properties of K1−xNaxNbO3 (KNN) as a function of Na concentration were studied with first principles calculations. When the Na content of KNN was gradually increased the orthogonal phase transformation occurred, which produced an enhanced piezoelectric response of the tetragonal KNN. This result proved that the high d33 originated from the phase transition. The corresponding calculations reveal that the change of Nb–O bond length is the origin of distortion of Nb–O octahedral and phase transition. In addition, the calculations observed an unusual high peak of the KNN piezoelectric parameter, which showed the same trend as the experimental results.

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Contents list

Front/Back Matter

DOI: 10.1039/C8AN90060D

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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