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RESEARCH PAPER · Chemistry of Materials · 2023

Phase Competition and Strong SHG Responses of the Li2MIIMIVSe4 Family: Atom Response Theory Predictions versus Experimental Results

Wen‐Dong Yao, Xiyue Cheng, Sheng‐Ping Guo, Myung‐Hwan Whangbo, Bohan Ding, Shuiquan Deng

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Phase Competition and Strong SHG Responses of the Li2MIIMIVSe4 Family: Atom Response Theory Predictions versus Experimental ResultsOriginalStructure and Optical Properties of LixAg1–xGaSe2 and LixAg1–xInSe27ACd 4 Ga 5 Te 12 (A = K, Rb, Cs): Tellurides with a Strong Nonlinear Optical Response and Purple Emission24Structure‐Prediction‐Oriented Synthesis of Thiophosphates as Promising Infrared Nonlinear Optical Materials24Structure‐Prediction‐Oriented Synthesis of Thiophosphates as Promising Infrared Nonlinear Optical Materials1Multi-Doping Exploration of (Sb, Bi and Ba) by First Principles on Ordered Zn–Si–P Compounds as High-Performance Anodes for Next-Generation Li-Ion Batteries6K2HgGe3Se8: A Quaternary Hg-Based Selenide with Nonlinear Optical Properties6Computer‐Aided Development of New Nonlinear Optical Materials38Computer‐Aided Development of New Nonlinear Optical Materials14Equatorial–Axial Conformational Dynamics Enabling Thermoresponsive SHG Switch in a Homochiral Hybrid Compound7新型非线性光学晶体和双折射晶体的研究进展（特邀）4Insight into the Origin of Second Harmonic Generation and Rational Design in the Metal Halide Borates7Cd5As2Br4: A Ternary Arsenide with Nonlinear Optical Property3Two-Step Substitutions of Square Pyramidal VO5 with CdO4Br to Achieve Higher Laser-Induced Damage Threshold from Polar Oxybromides Rb4CdV5O15Br to Rb3CdV4O12Br10Second-Harmonic Generation Response in Nitridophosphates MP2N4 (M = Ge, Sn, Pb) and the Role of Stereochemically Active Lone Pairs6From Centrosymmetric Ca3Ge2O3S4 to Noncentrosymmetric Ca3Ge2O4Se3: A Nonlinear Optical Ca-Based Oxyselenide5From Centrosymmetric Eu 2 Ga 2 S 5 to Noncentrosymmetric EuMg 6 Ga 6 S 16 via Introduction of Distorted MgS 6 Octahedron: Featuring Wide Bandgap and Nonlinear Optical Activity3Structural Evolution and Optical Tunability of Diamond-Like Semiconductors Li 2 Zn 1– x Cd x SnS 4 , Li 2 CdSn(S 1– y Se y ) 4 , and Li 2 ZnSn(S 1– y Se y ) 44[Rb 4 Cl][Cd 11 In 9 Se 26 ]: a salt inclusion chalcogenide with a diamond-like framework for infrared nonlinear optics0A series of langasite-type compounds: size effect regulation for cation occupation and enhanced SHG response1Discovery of Noncentrosymmetric Sr 3 As 2 S 7 and Sr 3 As 2 Se 2.5 S 4.5 Featuring As 3+ /As 5+ Coordination and Their Strong Nonlinear Optical Response2Origin of Large Second-Harmonic Generation in Nonpolar Molybdenum Tellurite Compounds0Crystal chemical aspects of solid solutions – natural resources, applications and basic research1Halogen Engineering and Orbital Origins of Large Second-Harmonic Generation in Organic–Inorganic Hybrid Metal Halides2Cation-Modulated Activation of Linear Units in an Ordered Arrangement Achieves the Largest Optical Anisotropy in Wide-Bandgap Metal Chalcogenides0

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  1. Structure and Optical Properties of LixAg1–xGaSe2 and LixAg1–xInSe2

    Inorganic Chemistry · 2023-04-28

    Mohammed Jomaa, Vidyanshu Mishra, Dundappa Mumbaraddi, Ritobroto Sikdar, Diganta Sarkar, Mengran Sun, Jiyong Yao, Vladimir K. Michaelis, Arthur Mar

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  2. ACd 4 Ga 5 Te 12 (A = K, Rb, Cs): Tellurides with a Strong Nonlinear Optical Response and Purple Emission

    Chemistry of Materials · 2023-08-29

    Mengran Sun, Wenhao Xing, Shyong K. Chen, Chunxiao Li, Wenhao Liu, Ming‐Hsien Lee, Jiyong Yao

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  3. Structure‐Prediction‐Oriented Synthesis of Thiophosphates as Promising Infrared Nonlinear Optical Materials

    Angewandte Chemie International Edition · 2024-06-03

    Yi Bo Huang, Dongdong Chu, Yong an Zhang, Congwei Xie, Guangmao Li, Shilie Pan

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  4. Structure‐Prediction‐Oriented Synthesis of Thiophosphates as Promising Infrared Nonlinear Optical Materials

    Angewandte Chemie · 2024-06-03

    Yi Bo Huang, Dongdong Chu, Yong an Zhang, Congwei Xie, Guangmao Li, Shilie Pan

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  5. Multi-Doping Exploration of (Sb, Bi and Ba) by First Principles on Ordered Zn–Si–P Compounds as High-Performance Anodes for Next-Generation Li-Ion Batteries

    ECS Advances · 2024-07-31

    Muhammad Moin, Mehrunisa Moin, Shuai Wang, Abdul Waheed Anwar, Zishan Ahsan, Anwar Ali, Qian Lei, Yangzhou Ma, Guangsheng Song

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  6. K2HgGe3Se8: A Quaternary Hg-Based Selenide with Nonlinear Optical Properties

    Inorganic Chemistry · 2024-08-26

    Guili Wang, Pifu Gong, Jiyong Yao

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  7. Computer‐Aided Development of New Nonlinear Optical Materials

    Angewandte Chemie International Edition · 2024-12-05

    Hongshan Wang, Miriding Mutailipu, Zhihua Yang, Shilie Pan, Junjie Li

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  8. Computer‐Aided Development of New Nonlinear Optical Materials

    Angewandte Chemie · 2024-12-05

    Hongshan Wang, Miriding Mutailipu, Zhihua Yang, Shilie Pan, Junjie Li

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  9. Equatorial–Axial Conformational Dynamics Enabling Thermoresponsive SHG Switch in a Homochiral Hybrid Compound

    ACS Applied Optical Materials · 2024-12-09

    Ming‐Yu Guo, Mao-Fan Li, Xiaoxian Chen, Wei‐Jian Xu, Wei‐Xiong Zhang

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  10. 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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  11. Insight into the Origin of Second Harmonic Generation and Rational Design in the Metal Halide Borates

    Inorganic Chemistry · 2025-01-08

    Bohan Ding, Xiyue Cheng, Hanxiang Mi, Jürgen Köhler, Qun Yang, Tingting Yang, Shuiquan Deng

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  12. Cd5As2Br4: A Ternary Arsenide with Nonlinear Optical Property

    Crystal Growth & Design · 2025-02-12

    Qiang Liu, Wenhao Xing, Bohui Xu, Guili Wang, Chunxiao Li, Pifu Gong, Jiyong Yao

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  13. Two-Step Substitutions of Square Pyramidal VO5 with CdO4Br to Achieve Higher Laser-Induced Damage Threshold from Polar Oxybromides Rb4CdV5O15Br to Rb3CdV4O12Br

    Inorganic Chemistry · 2025-03-24

    Baozhu Zhu, Lei Geng, Shoubao Zhang, Shuo Han, Chang‐Yu Meng, You‐Zhao Lan, Qi Wu

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  14. Second-Harmonic Generation Response in Nitridophosphates MP2N4 (M = Ge, Sn, Pb) and the Role of Stereochemically Active Lone Pairs

    Chemistry of Materials · 2025-05-07

    Xiyue Cheng, Victor Trinquet, Bohan Ding, Gian‐Marco Rignanese, Xavier Gonze, Shuiquan Deng

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  15. From Centrosymmetric Ca3Ge2O3S4 to Noncentrosymmetric Ca3Ge2O4Se3: A Nonlinear Optical Ca-Based Oxyselenide

    Inorganic Chemistry · 2025-07-09

    Rui Xiao, Wen‐Dong Yao, Wenhao Xing, Chunlan Tang, Wenwen Jiang, Sheng‐Ping Guo, Wenlong Yin

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  16. From Centrosymmetric Eu 2 Ga 2 S 5 to Noncentrosymmetric EuMg 6 Ga 6 S 16 via Introduction of Distorted MgS 6 Octahedron: Featuring Wide Bandgap and Nonlinear Optical Activity

    Inorganic Chemistry · 2025-08-21

    Qiu-Yang Du, Wen‐Dong Yao, Xu-Bin Ni, Wenfeng Zhou, Wenlong Liu, Sheng‐Ping Guo

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  17. Structural Evolution and Optical Tunability of Diamond-Like Semiconductors Li 2 Zn 1– x Cd x SnS 4 , Li 2 CdSn(S 1– y Se y ) 4 , and Li 2 ZnSn(S 1– y Se y ) 4

    Chemistry of Materials · 2025-10-16

    Pritam Das, Diganta Sarkar, Vidyanshu Mishra, Mengran Sun, Dundappa Mumbaraddi, Mohammed Jomaa, Vladimir K. Michaelis, Jiyong Yao, Arthur Mar

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  18. [Rb 4 Cl][Cd 11 In 9 Se 26 ]: a salt inclusion chalcogenide with a diamond-like framework for infrared nonlinear optics

    Dalton Transactions · 2026-01-01

    Pengzhi Xie, Qixian Ren, Junwei Feng, Hong Lei Du, Shuyi Mi

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  19. A series of langasite-type compounds: size effect regulation for cation occupation and enhanced SHG response

    Inorganic Chemistry Frontiers · 2026-01-01

    Zhi Deng, Nian‐Tzu Suen, Zhen‐Cheng Wu, Huizhi Gao, Sheng‐Ping Guo

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  20. Discovery of Noncentrosymmetric Sr 3 As 2 S 7 and Sr 3 As 2 Se 2.5 S 4.5 Featuring As 3+ /As 5+ Coordination and Their Strong Nonlinear Optical Response

    Chemistry of Materials · 2026-01-27

    Vidyanshu Mishra, Jinseong Kim, Joshua Lim, Manya Rishi, Joon Ik Jang, Abishek K. Iyer

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  21. Origin of Large Second-Harmonic Generation in Nonpolar Molybdenum Tellurite Compounds

    Molecules · 2026-02-26

    Z. F. Li, Xiyue Cheng, Qian Xu, Xiu Wang, Guoliang Liu, Shuiquan Deng

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  22. Crystal chemical aspects of solid solutions – natural resources, applications and basic research

    Zeitschrift für Kristallographie - Crystalline Materials · 2026-03-19

    Elias C. J. Gießelmann, Rainer Pöttgen, Oliver Janka

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  23. Halogen Engineering and Orbital Origins of Large Second-Harmonic Generation in Organic–Inorganic Hybrid Metal Halides

    The Journal of Physical Chemistry Letters · 2026-03-26

    Sajid Ali, Xiyue Cheng, Qilu Xu, Sohail Mumtaz, Hanxiang Mi, Tingting Liang, Shuiquan Deng

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  24. Cation-Modulated Activation of Linear Units in an Ordered Arrangement Achieves the Largest Optical Anisotropy in Wide-Bandgap Metal Chalcogenides

    Chemistry of Materials · 2026-09-09

    Wen‐Dong Yao, Xiao Huang, Qiu-Yang Du, Xu‐Bin Ni, Wenlong Liu, Sheng‐Ping Guo

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