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Updated: Feb 21, 2026

Combining Solid-state and Solution-based Techniques: Synthesis and Reactivity of ChalcogenidoplumbatesII or IV
Published on: December 29, 2016
First-principles calculations of electrical properties, structure, and phase transition of K1-xNaxNbO3 solid
Dong Yang1, Qizhen Chai, Lingling Wei
1Key Laboratory for Macromolecular Science of Shaanxi Province, Shaanxi Key Laboratory for Advanced Energy Devices, School of Materials Science and Engineering, Shaanxi Normal University, Xi'an, 710062, Shaanxi, P. R. China. yangzp@snnu.edu.cn.
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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