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Zhongyao Li

University of Shanghai for Science and Technology

  • University of Shanghai for Science and Technology

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First-Principles Investigation of Fe Substitution Effects on Ferroelectric KH2PO4 Crystals

Number of pages: 14 Posted: 10 Dec 2025
Zehao Feng, Tingyu Liu, Wei Hong, Jianghai Wang, Huifang Li, Xu Lu and Zhongyao Li
University of Shanghai for Science and Technology, University of Shanghai for Science and Technology, Chinese Academy of Engineering Physic, University of Shanghai for Science and Technology, University of Shanghai for Science and Technology, University of Shanghai for Science and Technology and University of Shanghai for Science and Technology
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Abstract:

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KH2PO4 crystals, Electronic structures, DFT+U, Optical spectrum, Point defects, Self-trapped hole