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RESEARCH ARTICLE · Materials Today Physics · 2022

Design of novel deep-UV nonlinear optical materials with one-dimensional functional module [BO2]∞ chain and fluorine-driven short phase-matching

Abudukadi Tudi, Congwei Xie, Shilie Pan, Zhihua Yang

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Design of novel deep-UV nonlinear optical materials with one-dimensional functional module [BO2]∞ chain and fluorine-driven short phase-matchingOriginalDesign of deep-ultraviolet nonlinear optical materials based on fundamental building blocks with excellent microscopic properties1Achieving broadband ultraviolet to mid-infrared transparency in germanate-based nonlinear optical crystals Cs 3 REGe 3 O 9 (RE = Y, Gd)16Enhancement of birefringence and refractive index dispersion optimization from iodates to fluorooxoiodates1From CdPb 8 (SeO 3 ) 4 Br 10 to Pb 3 (TeO 3 )Br 4 : the first tellurite bromide exhibiting an SHG response and mid-IR transparency21Linear π-conjugated units of the D ∞h point group as superior ultraviolet birefringent units1Synthesis, structure and characterization of Cd 2 TeO 3 Cl 2 with unprecedented [Cd 2 O 6 Cl 4 ] octahedral dimers5Tetrahedron-based deep-ultraviolet nonlinear optical crystal with optimized KBe 2 BO 3 F 2 -like structure and disordered cations2The First UV Nonlinear Optical Selenite Material: Fluorination Control in CaYF(SeO 3 ) 2 and Y 3 F(SeO 3 ) 485The First UV Nonlinear Optical Selenite Material: Fluorination Control in CaYF(SeO3)2 and Y3F(SeO3)47Shooting mid-infrared nonlinear optical materials with targeted balance performances in ternary d0-transition metal oxides through first-principles13Na2BaB12O18F4: A Mixed Alkali/Alkaline-Earth Metal Fluorooxoborate with Two Unprecedented Interpenetrating Three-Dimensional B–O/F Anionic Networks and a Short Ultraviolet Cutoff Edge9CaB2O2F4: A Novel [BOF2]∞-Based Structural Template with a Strong Second Harmonic Generation Response and Large Band Gap2Theoretical Prediction‐Assisted Synthesis and Characterization of Infrared Nonlinear Optical Material NaSrBS324Prediction of Promising Deep Ultraviolet Nonlinear Optical Materials in the Li 2 O–B 2 O 3 System7From Monofluorophosphates A2PO3F to Difluorophosphates APO2F2 (A = alkali metal): Design of a Potential Deep-Ultraviolet Nonlinear Optical Materials System with a Shortened Phase-Matching Wavelength41Li2RbSO4Cl with a Short Ultraviolet Absorption Edge and an Acentric Structure through Assembling Heteroleptic [LiO3Cl] Tetrahedra2Rare-Earth Scandium Borate Fluoride with a Deep-Ultraviolet Cutoff Edge12Theoretical investigations on ternary defective diamond-like infrared nonlinear optical materials in Be-Ga-Se system18A prediction-driven database to enable rapid discovery of nonlinear optical materials46“One stone two birds” design of borates featuring edge-sharing [BO 4 ] and different B–O configurations in one structure utilizing covalent tetrahedra8From NaGa(IO3)3F to NaGa(IO3)2F2 and NaGa(IO3)4: The Effects of Chemical Substitution between F– Anions and IO3– Groups on the Structures and Properties of Gallium Iodates13NaB(OH) 3 CH 3 : a deep-ultraviolet optical crystal with unprecedented methyl-modified [B(OH) 3 CH 3 ] units6Recent advances in rational structure design for nonlinear optical crystals: leveraging advantageous templates153Structural strategy for advancing nonlinear optical effects in 1D-[MX 2 ] ∞ chains: internal distortion and atomic types2Synthesis and Characterization of Metal Iso-cyamelurate K0.5In0.5(H2C6N7O3)2·9H2O with Large Birefringence8Screening Large Birefringent Materials via Halogen Regulation in Ternary d0-Transition Metal Oxyhalides8From ZnF2 to ZnF2(H2O)4: Partial Substitution Achieves Structural Transformation and Nonlinear Optical Activity while Keeping Short Ultraviolet Cutoff Edge19A Noncentrosymmetric Metal‐Free Borophosphate: Achieving a Large Birefringence and Excellent Stability by Covalent‐Linkage27Enhanced Birefringence in Phosphates via “Two Steps in One”: d0 Transition Metal Regulation and Fluorination Synergistic Strategy7Two Short-Wave UV Beryllium Selenites Exhibiting Diverse Optical Properties Stemming from Functional Group Arrangements8Learning From Nature: The Rational Non‐Centrosymmetric Structural Design in the Honeycomb‐Like Gaudefroyite Family23Rb 1.87 Cs 1.13 B 8 O 13 (NO 3 ): a new acentric borate-nitrate with two types of three-dimensional interpenetrating lattices1Computer‐Aided Development of New Nonlinear Optical Materials38Computer‐Aided Development of New Nonlinear Optical Materials14K 15 La 7 (BO 3 ) 12 : A KBBF-Like Nonlinear-Optical Material with a Short Cutoff Edge and a Strong Second-Harmonic-Generation Response10Looking Back the Nonlinear Optical Crystals in a Functionalized Unit's Perspective109新型非线性光学晶体和双折射晶体的研究进展（特邀）4Prediction of New Functional Fluorooxoborates with Expected Anionic Framework: A Case of CaB3O5F4Tailoring ordered structures with distorted [TeO 3 ] and aligned [ScO 6 ] motifs for balanced nonlinear optical properties in rare-earth tellurate crystals5The electronic structurs, refractive indices and Berry curvature induced by the spin-orbit coupling in BiOX compounds: A first-principles investigation0Constructing Deep‐Ultraviolet Nonlinear Optical Crystals via Synergistic Combination of Fluorinated Polyhedra and Polymerized BO 3 Units15The electronic structures, refractive indices and Berry curvature induced by the spin-orbit coupling in BiOX compounds: A first-principles investigation0Computational prediction of promising deep-UV nonlinear optical borate fluorides SrBO2F and BaBO2F0

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  1. Design of deep-ultraviolet nonlinear optical materials based on fundamental building blocks with excellent microscopic properties

    New Journal of Chemistry · 2022

    Jie Zhang, Shi‐Bin Wang, Jianbang Chen, Xuchu Huang

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  2. Achieving broadband ultraviolet to mid-infrared transparency in germanate-based nonlinear optical crystals Cs 3 REGe 3 O 9 (RE = Y, Gd)

    Inorganic Chemistry Frontiers · 2023

    Jinmiao Jiao, Conggang Li, Yuheng She, Ning Ye, Zhanggui Hu, Yicheng Wu

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  3. Enhancement of birefringence and refractive index dispersion optimization from iodates to fluorooxoiodates

    New Journal of Chemistry · 2023

    Shi‐Bin Wang, Jie Zhang, Jianbang Chen, Peng Han, Na Lei, Xuchu Huang

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  4. From CdPb 8 (SeO 3 ) 4 Br 10 to Pb 3 (TeO 3 )Br 4 : the first tellurite bromide exhibiting an SHG response and mid-IR transparency

    Inorganic Chemistry Frontiers · 2023

    Pengfei Li, Chun‐Li Hu, Bing-Xuan Li, Jiang‐Gao Mao, Fang Kong

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  5. Linear π-conjugated units of the D ∞h point group as superior ultraviolet birefringent units

    Physical Chemistry Chemical Physics · 2023

    Rong Yang, Abudukadi Tudi, Yu Dang, Kewang Zhang, Hongsheng Shi

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  6. Synthesis, structure and characterization of Cd 2 TeO 3 Cl 2 with unprecedented [Cd 2 O 6 Cl 4 ] octahedral dimers

    Dalton Transactions · 2023

    Linan Wang, Chen Bai, Yingying Kong, Maqsood Iqbal, Yu Chu, Junjie Li

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  7. Tetrahedron-based deep-ultraviolet nonlinear optical crystal with optimized KBe 2 BO 3 F 2 -like structure and disordered cations

    New Journal of Chemistry · 2023

    Junxin Xu, Hongyuan Sha, Yanran Shang, Zujian Wang, Rongbing Su, Chao He, Xiaoming Yang, Xifa Long

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  8. The First UV Nonlinear Optical Selenite Material: Fluorination Control in CaYF(SeO 3 ) 2 and Y 3 F(SeO 3 ) 4

    Angewandte Chemie International Edition · 2023

    Pengfei Li, Chun‐Li Hu, Fang Kong, Jiang‐Gao Mao

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  9. The First UV Nonlinear Optical Selenite Material: Fluorination Control in CaYF(SeO3)2 and Y3F(SeO3)4

    Angewandte Chemie · 2023

    Pengfei Li, Chun‐Li Hu, Fang Kong, Jiang‐Gao Mao

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  10. Shooting mid-infrared nonlinear optical materials with targeted balance performances in ternary d0-transition metal oxides through first-principles

    Materials Today Physics · 2023

    Junben Huang, Gemei Cai

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  11. Na2BaB12O18F4: A Mixed Alkali/Alkaline-Earth Metal Fluorooxoborate with Two Unprecedented Interpenetrating Three-Dimensional B–O/F Anionic Networks and a Short Ultraviolet Cutoff Edge

    Inorganic Chemistry · 2023

    Tuohetijiang Baiheti, Abudukadi Tudi, Minqiang Gai, Xuping Wang, Shujuan Han

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  12. CaB2O2F4: A Novel [BOF2]∞-Based Structural Template with a Strong Second Harmonic Generation Response and Large Band Gap

    The Journal of Physical Chemistry C · 2023

    Evgenii Tikhonov, Huanhuan Cheng, Abudukadi Tudi, Congwei Xie, Shilie Pan, Zhihua Yang

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  13. Theoretical Prediction‐Assisted Synthesis and Characterization of Infrared Nonlinear Optical Material NaSrBS3

    Advanced Optical Materials · 2023

    Yihan Yun, Mengfan Wu, Congwei Xie, Zhihua Yang, Guangmao Li, Shilie Pan

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  14. Prediction of Promising Deep Ultraviolet Nonlinear Optical Materials in the Li 2 O–B 2 O 3 System

    Chemistry of Materials · 2023

    Yanting Wang, Evgenii Tikhonov, Haiyang Niu

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  15. 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

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

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  16. Li2RbSO4Cl with a Short Ultraviolet Absorption Edge and an Acentric Structure through Assembling Heteroleptic [LiO3Cl] Tetrahedra

    Inorganic Chemistry · 2023

    Huanhuan Cheng, Fuming Li, Juanjuan Lu, Xueling Hou

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  17. Rare-Earth Scandium Borate Fluoride with a Deep-Ultraviolet Cutoff Edge

    Inorganic Chemistry · 2023

    Qianzhen Zhang, Ran An, Abudukadi Tudi, Zhihua Yang, Xifa Long, Yun Mo Yang

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  18. Theoretical investigations on ternary defective diamond-like infrared nonlinear optical materials in Be-Ga-Se system

    Materials Today Physics · 2023

    Linan Wang, Dongdong Chu, Deqiang Yin, Congwei Xie, Zhihua Yang, Junjie Li, Shilie Pan

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

    Science China Materials · 2023

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

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  20. “One stone two birds” design of borates featuring edge-sharing [BO 4 ] and different B–O configurations in one structure utilizing covalent tetrahedra

    Journal of Materials Chemistry C · 2024

    Haoran Wang, Jiahao Jiao, Abudukadi Tudi, Shilie Pan, Min Zhang

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  21. From NaGa(IO3)3F to NaGa(IO3)2F2 and NaGa(IO3)4: The Effects of Chemical Substitution between F– Anions and IO3– Groups on the Structures and Properties of Gallium Iodates

    Inorganic Chemistry · 2024

    Shuoxing Yang, Hongping Wu, Zhanggui Hu, Jiyang Wang, Yicheng Wu, Hongwei Yu

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  22. NaB(OH) 3 CH 3 : a deep-ultraviolet optical crystal with unprecedented methyl-modified [B(OH) 3 CH 3 ] units

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    Chenhui Hu, Huimin Li, Jian Wei Han, Xueling Hou, Zhihua Yang, Shilie Pan

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  23. Recent advances in rational structure design for nonlinear optical crystals: leveraging advantageous templates

    Chemical Society Reviews · 2024

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  24. Structural strategy for advancing nonlinear optical effects in 1D-[MX 2 ] ∞ chains: internal distortion and atomic types

    RSC Advances · 2024

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  25. Synthesis and Characterization of Metal Iso-cyamelurate K0.5In0.5(H2C6N7O3)2·9H2O with Large Birefringence

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  26. Screening Large Birefringent Materials via Halogen Regulation in Ternary d0-Transition Metal Oxyhalides

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    Xueting Pan, Junben Huang, Yineng Huang

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  27. From ZnF2 to ZnF2(H2O)4: Partial Substitution Achieves Structural Transformation and Nonlinear Optical Activity while Keeping Short Ultraviolet Cutoff Edge

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  28. A Noncentrosymmetric Metal‐Free Borophosphate: Achieving a Large Birefringence and Excellent Stability by Covalent‐Linkage

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  29. Enhanced Birefringence in Phosphates via “Two Steps in One”: d0 Transition Metal Regulation and Fluorination Synergistic Strategy

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  30. Two Short-Wave UV Beryllium Selenites Exhibiting Diverse Optical Properties Stemming from Functional Group Arrangements

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  31. Learning From Nature: The Rational Non‐Centrosymmetric Structural Design in the Honeycomb‐Like Gaudefroyite Family

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  32. Rb 1.87 Cs 1.13 B 8 O 13 (NO 3 ): a new acentric borate-nitrate with two types of three-dimensional interpenetrating lattices

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  33. Computer‐Aided Development of New Nonlinear Optical Materials

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  34. Computer‐Aided Development of New Nonlinear Optical Materials

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  35. K 15 La 7 (BO 3 ) 12 : A KBBF-Like Nonlinear-Optical Material with a Short Cutoff Edge and a Strong Second-Harmonic-Generation Response

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    Fanlu Bu, Xiaorong Liu, Hongwei Yu, Runqing Liu, Zhanggui Hu, Jiyang Wang, Yicheng Wu, Hongping Wu

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  36. Looking Back the Nonlinear Optical Crystals in a Functionalized Unit's Perspective

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  37. 新型非线性光学晶体和双折射晶体的研究进展（特邀）

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  38. Prediction of New Functional Fluorooxoborates with Expected Anionic Framework: A Case of CaB3O5F

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  39. Tailoring ordered structures with distorted [TeO 3 ] and aligned [ScO 6 ] motifs for balanced nonlinear optical properties in rare-earth tellurate crystals

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  40. The electronic structurs, refractive indices and Berry curvature induced by the spin-orbit coupling in BiOX compounds: A first-principles investigation

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  41. Constructing Deep‐Ultraviolet Nonlinear Optical Crystals via Synergistic Combination of Fluorinated Polyhedra and Polymerized BO 3 Units

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  42. The electronic structures, refractive indices and Berry curvature induced by the spin-orbit coupling in BiOX compounds: A first-principles investigation

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  43. Computational prediction of promising deep-UV nonlinear optical borate fluorides SrBO2F and BaBO2F

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