First-principles calculations of electrical properties, structure, and phase transition of K 1-x Na x NbO 3 solid solutions

The structure, total energy and orthorhombic as well as tetragonal electronic properties of K Na NbO (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 produce...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2017-10, Vol.19 (40), p.27368-27373
Main Authors: Yang, Dong, Chai, Qizhen, Wei, Lingling, Chao, Xiaolian, Yang, Zupei
Format: Article
Language:English
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Summary:The structure, total energy and orthorhombic as well as tetragonal electronic properties of K Na NbO (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 d 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.
ISSN:1463-9076
1463-9084
DOI:10.1039/C7CP05728H