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Issue 40, 2017
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First-principles calculations of electrical properties, structure, and phase transition of K1−xNaxNbO3 solid solutions

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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.

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

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Publication details

The article was received on 22 Aug 2017, accepted on 11 Sep 2017 and first published on 11 Sep 2017


Article type: Paper
DOI: 10.1039/C7CP05728H
Citation: Phys. Chem. Chem. Phys., 2017,19, 27368-27373
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    First-principles calculations of electrical properties, structure, and phase transition of K1−xNaxNbO3 solid solutions

    D. Yang, Q. Chai, L. Wei, X. Chao and Z. Yang, Phys. Chem. Chem. Phys., 2017, 19, 27368
    DOI: 10.1039/C7CP05728H

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