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RESEARCH PAPER · Chemical Communications · 2022

PNO: a promising deep-UV nonlinear optical material with the largest second harmonic generation effect

Congwei Xie, Abudukadi Tudi, Артем Ромаевич Оганов

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PNO: a promising deep-UV nonlinear optical material with the largest second harmonic generation effectOriginalFrom Monofluorophosphates A2PO3F to Difluorophosphates APO2F2 (A = alkali metal): Design of a Potential Deep-Ultraviolet Nonlinear Optical Materials System with a Shortened Phase-Matching Wavelength41A prediction-driven database to enable rapid discovery of nonlinear optical materials46A I B 3 II C 2 III Q 6 VI X VII : A Thioborate Halide Family for Developing Wide Bandgap Infrared Nonlinear Materials by Coupling Planar [BS 3 ] and Polycations25Two noncentrosymmetric alkali metal phosphates MZnPO4 (M = Rb, Cs) with honeycomb-like structures8KBa 3 M 2 F 14 Cl (M = Zr, Hf): novel short-wavelength mixed metal halides with the largest second-harmonic generation responses contributed by mixed functional moieties37Dual-Anion Strategy Induces Dual Enhancement Toward Ultrashort Phase-Matching Wavelength in Deep-UV Transparent d0 Transition Metal Oxyfluorides21Effect of silver nanoparticles size on the ultrafast optical nonlinear and optical limiting properties of Nd3+ doped antimony borate glasses8Second-harmonic generation tensors from high-throughput density-functional perturbation theory15Unbiased screening of deep-ultraviolet and mid-infrared nonlinear optical crystals: Long-neglected covalent and mixed-cation motifs9Functional assembly and modification of nonlinear optical fundamental motifs in phosphates27Advancing Green Photonic Materials: L-Serine Doped Creatininium Benzene Sulphonate Single Crystals0新型非线性光学晶体和双折射晶体的研究进展（特邀）4Computational Identification of Four Promising Nonlinear Optical Materials for Near and Middle Ultraviolet Operation6L-isoleucine doped Creatininium Benzene Sulphonate organic single crystals: Insight into charge carrier dynamics and sensor applications1Symmetry‐Aware Equivariant Network for Discovering SHG‐Active Materials5Self-optimizing machine learning potential assisted automated workflow for highly efficient complex systems material design13Design of deep-ultraviolet nonlinear optical BePNO2 guided by non-π-conjugated NLO-active unit0

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  1. From Monofluorophosphates A2PO3F to Difluorophosphates APO2F2 (A = alkali metal): Design of a Potential Deep-Ultraviolet Nonlinear Optical Materials System with a Shortened Phase-Matching Wavelength

    Chemistry of Materials · 2023-07-06

    Wenqi Jin, Congwei Xie, Xueling Hou, Meng Cheng, Evgenii Tikhonov, Mengfan Wu, Shilie Pan, Zhihua Yang

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  2. A prediction-driven database to enable rapid discovery of nonlinear optical materials

    Science China Materials · 2023-10-16

    Congwei Xie, Evgenii Tikhonov, Dongdong Chu, Mengfan Wu, Ivan A. Kruglov, Shilie Pan, Zhihua Yang

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  3. A I B 3 II C 2 III Q 6 VI X VII : A Thioborate Halide Family for Developing Wide Bandgap Infrared Nonlinear Materials by Coupling Planar [BS 3 ] and Polycations

    Small · 2023-11-27

    Jiazheng Zhou, Ketian Hou, Yu Chu, Zhihua Yang, Junjie Li, Shilie Pan

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  4. Two noncentrosymmetric alkali metal phosphates MZnPO4 (M = Rb, Cs) with honeycomb-like structures

    Optical Materials · 2023-11-28

    Qun Jing, Menglin Zhu, Lu Li, Xu Ji, Haiming Duan, Henglei Chen, Ming‐Hsien Lee

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  5. KBa 3 M 2 F 14 Cl (M = Zr, Hf): novel short-wavelength mixed metal halides with the largest second-harmonic generation responses contributed by mixed functional moieties

    Chemical Science · 2024-01-01

    Mei Yan, Chun‐Li Hu, Ru‐Ling Tang, Wen‐Dong Yao, Wenlong Liu, Sheng‐Ping Guo

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  6. Dual-Anion Strategy Induces Dual Enhancement Toward Ultrashort Phase-Matching Wavelength in Deep-UV Transparent d0 Transition Metal Oxyfluorides

    ACS Materials Letters · 2024-02-23

    Dongdong Chu, Kewang Zhang, Congwei Xie, Keith T. Butler, Zhihua Yang, Shilie Pan

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  7. Effect of silver nanoparticles size on the ultrafast optical nonlinear and optical limiting properties of Nd3+ doped antimony borate glasses

    Infrared Physics & Technology · 2024-03-18

    Basappa, T.N. Ashoka, Sangeeta B. Kolavekar, K.N. Sathish, Shankar Shashidhar, K. Keshavamurthy, Aljawhara H. Almuqrin, Dalal Abdullah Aloraini, M.I. Sayyed, Rajanavaneethakrishna Rajaramakrishna, A.G. Pramod, S. Venugopal Rao, Gangareddy Jagannath

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  8. Second-harmonic generation tensors from high-throughput density-functional perturbation theory

    Scientific Data · 2024-07-11

    Victor Trinquet, Francesco Naccarato, Guillaume Brunin, Guido Petretto, Ludger Wirtz, Geoffroy Hautier, Gian‐Marco Rignanese

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  9. Unbiased screening of deep-ultraviolet and mid-infrared nonlinear optical crystals: Long-neglected covalent and mixed-cation motifs

    Physical Review Materials · 2024-08-19

    Jizhang Wang, Meng Ye, Xiaomi Guo, Yang Li, Nianlong Zou, He Li, Zetao Zhang, Sibo Zhao, Zhiming Xu, Haowei Chen, Dezhao Wu, Ting Bao, Yong Mao Xu, Wenhui Duan

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  10. Functional assembly and modification of nonlinear optical fundamental motifs in phosphates

    Coordination Chemistry Reviews · 2024-11-27

    Fan Liu, Pifu Gong, Zheshuai Lin, Lei Kang

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  11. Advancing Green Photonic Materials: L-Serine Doped Creatininium Benzene Sulphonate Single Crystals

    Materials science forum · 2024-12-26

    C. Ramajeya, K. Balasubramanian

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  12. 新型非线性光学晶体和双折射晶体的研究进展（特邀）

    Chinese Journal of Lasers · 2025-01-01

    韩树娟 Han Shujuan, 杨志华 Yang Zhihua, 张方方 Zhang Fangfang, 李广卯 Li Guangmao, 李俊杰 Li Junjie, 吴雅博 Wu Yabo, 储冬冬 Chu Dongdong, 程孟 Cheng Meng, 张文彬 Zhang Wenbin, 丁文 Ding Wen, 潘世烈 Pan Shilie

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  13. Computational Identification of Four Promising Nonlinear Optical Materials for Near and Middle Ultraviolet Operation

    Journal of Experimental and Theoretical Physics Letters · 2025-02-01

    Y. Alkabakibi, D. D. Barma, Dmitry V. Rybkovskiy, Abudukadi Tudi, Congwei Xie, Артем Ромаевич Оганов

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  14. L-isoleucine doped Creatininium Benzene Sulphonate organic single crystals: Insight into charge carrier dynamics and sensor applications

    Results in Engineering · 2025-04-07

    C. Ramajeya, K. Balasubramanian

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  15. Symmetry‐Aware Equivariant Network for Discovering SHG‐Active Materials

    Advanced Functional Materials · 2025-11-20

    Liudmila A. Klimova, Ivan S. Trofimov, Wenqi Jin, Qi Song, Aleksey V. Arsenin, Congwei Xie, Ivan A. Kruglov, Valentyn S. Volkov

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  16. Self-optimizing machine learning potential assisted automated workflow for highly efficient complex systems material design

    npj Computational Materials · 2026-01-26

    Jiaxiang Li, Junwei Feng, Jie Luo, Bowen Jiang, Xiangyu Zheng, Qi Song, Jian Lv, Keith T. Butler, Hanyu Liu, Congwei Xie, Yu Xie, Yanming Ma

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  17. Design of deep-ultraviolet nonlinear optical BePNO2 guided by non-π-conjugated NLO-active unit

    Computational Materials Today · 2026-07-08

    Jiaxiang Li, Junwei Feng, Wenqi Jin, Qi Song, Congwei Xie, Yu Xie

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