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Effect of Intrinsic Nb⁵⁺ Vacancy on Dielectric and Polarization Behaviors of KSr₂Nb₅O₁₅: First-Principles Investigation

Qian Chen

orcid.org/0000-0002-7193-0411

School of Chemistry and Chemical Engineering, Northwestern Polytechnical University, Xi'an, Shaanxi, 710072 China

State Key Laboratory of Solidification Processing, MIIT Key Laboratory of Radiation Detection Materials and Devices, USI Institute of Intelligence Materials and Structure, NPU-QMUL Joint Research Institute of Advanced Materials and Structure, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an, 710072 China

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Xiaoying Feng,

Xiaoying Feng

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Duo Teng,

Duo Teng

School of Marine Science and Technology, Northwestern Polytechnical University, Xi'an, Shaanxi, 710072 China

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Jie Xu,

Jie Xu

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Shuyao Cao,

Shuyao Cao

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Artur Rydosz,

Artur Rydosz

Department of Electronics, AGH University of Science and Technology, Al. Mickiewicza 30, PL-30059 Krakow, Poland

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Jie Kong,

Corresponding Author

Jie Kong

[email protected]

School of Chemistry and Chemical Engineering, Northwestern Polytechnical University, Xi'an, Shaanxi, 710072 China

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Feng Gao,

Corresponding Author

Feng Gao

[email protected]

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Qian Chen,

Qian Chen

orcid.org/0000-0002-7193-0411

School of Chemistry and Chemical Engineering, Northwestern Polytechnical University, Xi'an, Shaanxi, 710072 China

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Xiaoying Feng,

Xiaoying Feng

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Duo Teng,

Duo Teng

School of Marine Science and Technology, Northwestern Polytechnical University, Xi'an, Shaanxi, 710072 China

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Jie Xu,

Jie Xu

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Shuyao Cao,

Shuyao Cao

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Artur Rydosz,

Artur Rydosz

Department of Electronics, AGH University of Science and Technology, Al. Mickiewicza 30, PL-30059 Krakow, Poland

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Jie Kong,

Corresponding Author

Jie Kong

[email protected]

School of Chemistry and Chemical Engineering, Northwestern Polytechnical University, Xi'an, Shaanxi, 710072 China

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Feng Gao,

Corresponding Author

Feng Gao

[email protected]

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First published: 30 October 2021

https://doi.org/10.1002/pssb.202100488

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Abstract

The Nb in the structure of ferroelectric KSr₂Nb₅O₁₅ (KSN) is designated as Nb1 or Nb2 as it is surrounded by differing amounts of oxygen atoms. The dielectric properties and spontaneous polarization intensity of KSN with different Nb⁵⁺ vacancies are studied using first-principles calculations and the influence mechanism of intrinsic cation vacancies on the dielectric properties and spontaneous polarization intensity of KSN is clarified. The dielectric constants and polarization responses to the materials are different when vacancy is formed at these two types of Nb sites, respectively; vacancy at the Nb1 site increases the dielectric constant, whereas vacancy at the Nb2 site decreases it. Furthermore, the experimental results support the effects of Nb⁵⁺ vacancy on the polarization behavior of the material, including polarizability and polarization intensity. This study provides a theoretical foundation for better understanding and improving the dielectric properties and polarization behavior of tungsten bronze structure ferroelectrics.

Conflict of Interest

The authors declare no conflict of interest.

Open Research

Data Availability Statement

Research data are not shared.

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Volume259, Issue1

January 2022

2100488

Effect of Intrinsic Nb⁵⁺ Vacancy on Dielectric and Polarization Behaviors of KSr₂Nb₅O₁₅: First-Principles Investigation

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Effect of Intrinsic Nb⁵⁺ Vacancy on Dielectric and Polarization Behaviors of KSr₂Nb₅O₁₅: First-Principles Investigation