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RESEARCH PAPER · Chemical Physics · 2015

The lone-pairs enhanced birefringence and SHG response: A DFT investigation on M2B5O9Cl (M=Sr, Ba, and Pb)

Qun Jing, Xiaoyu Dong, Xinglong Chen, Zhihua Yang, Shilie Pan, Lei Chen

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The lone-pairs enhanced birefringence and SHG response: A DFT investigation on M2B5O9Cl (M=Sr, Ba, and Pb)OriginalContribution of lone-pairs to birefringence affected by the Pb( ii ) coordination environment: a DFT investigation63Theoretical perspective of the lone pair activity influence on band gap and SHG response of lead borates24K5Ba10(BO3)8F: A New Potassium Barium Borate Fluoride with a Perovskite-Like Structure43Positive and negative contribution to birefringence in a family of carbonates: A Born effective charges analysis36Exploring the Origin of High Dechlorination Activity in Polar Materials M 2 B 5 O 9 Cl (M = Ca, Sr, Ba, Pb) with Built-In Electric Field69The enhancement of birefringence resulted from anionic dimensionality changes through adjusting cationic density14Synthesis, Structure, and Properties of Nonlinear Optical Crystal Na2SiF622MBaYB 6 O 12 (M = Rb, Cs): two new rare-earth borates with large birefringence and short ultraviolet cutoff edges42Ion-induced structural and optical performance evolution in LBO-like crystals: experimental and theoretical investigation13Remarkable multimember-ring configurations in a new family of Na 7 M II Sb 5 S 12 (M II = Zn, Cd, Hg) exhibiting various three-dimensional tunnel structures25Pb8M(BO3)6 (M = Mg, Ca): Two new borates with large birefringence activated by the ∞[Pb8B6O18]2- double layers6Non-centrosymmetric BaNaP3O9 with a short deep-ultraviolet cutoff edge14Designing Deep‐UV Birefringent Crystals by Cation Regulation57Centrosymmetric (NH4)2SbCl(SO4)2 and Non-centrosymmetric (NH4)SbCl2(SO4): Synergistic Effect of Hydrogen-Bonding Interactions and Lone-Pair Cations on the Framework Structures and Macroscopic Centricities89The linear and nonlinear optical response of CsGeX3 (X=Cl, Br, and I): The finite field and first-principles investigation26Size effect and identified superior functional units enhancing second harmonic generation responses on the II-IV-V2 type nonlinear optical crystals17BaV2O6·H2O: A nonlinear optical crystal with a large bandgap7Exploration of New Birefringent Crystals in Bismuth d0 Transition Metal Selenites35First-principles calculations of photoluminescence and defect states of Ce3+ -doped (Ca/Sr)2B5O9Cl20Lone pair electron effect induced differences in linear and nonlinear optical properties of bismuth borates12Tellurium–oxygen group enhanced birefringence in tellurium phosphates: a first-principles investigation4Ca 2 B 5 O 9 Cl and Sr 2 B 5 O 9 Cl: Nonlinear Optical Crystals with Deep-Ultraviolet Transparency Windows46Designing Sulfide Borate as a Novel Type of Second-Order Nonlinear-Optical Material91Resource‐Efficient Low‐Temperature Synthesis of Microcrystalline Pb2B5O9X (X = Cl, Br) for Surfaces Studies by Optical Second Harmonic Generation10A6Sb4F12(SO4)3 (A = Rb, Cs): Two Novel Antimony Fluoride Sulfates with Unique Crown-like Clusters50Crystal growth, structural characteristics and electronic structure of Ba1-xPbxFe12O19 (x = 0.23–0.80) hexaferrites27CsHgNO3Cl2: A New Nitrate UV Birefringent Material Exhibiting an Optimized Layered Structure49Synergism of multiple functional chromophores significantly enhancing the birefringence in layered non-centrosymmetric chalcohalides20Centrosymmetric RbSnF 2 NO 3 vs. noncentrosymmetric Rb 2 SbF 3 (NO 3 ) 254Tin Chloride Sulfates A3Sn2(SO4)3–xCl1+2x (A = K, Rb, Cs; x = 0, 1) as Multifunctional Optical Materials33KSb(BeF 3 )F 3 : a totally fluorine strategy for achieving wide bandgap and large birefringence23Rbcl·(H2seo3)2: A New Salt-Inclusion Selenite as a Promising Uv Birefringent Material0Three-dimensional all-inorganic dual halogen emitter Cs 2 Cd 2 BrCl 5 exhibiting broadband white-light emission18Potential optical functional crystals with large birefringence: Recent advances and future prospects322First‐Principles Investigation About Different Sequence of Stereochemical Activity and Birefringence in Antimony Halides2Synthesis and characterization of a new rare earth borate nonlinear optical crystal K 7 PbLu 2 B 15 O 308Two van der Waals Layered Antimony(III) Phosphites as UV Optical Materials11Chiral amino acid-templated tin fluorides tailoring nonlinear optical properties, birefringence, and photoluminescence17From Pb6(HPO3)(H2PO3)Cl9 to Pb6(HPO3)2Br8(H2O)·H2O: Halogen Regulation to Achieve Inorganic Metal Phosphite Halide Nonlinear Optical Material with Unprecedented Pb-Centered Polyhedral Units13The electronic structure and optical properties of BaBiBO4, a promising compound with high birefringence1First-principles study of three isomers of the large birefringent crystal Sb4O4F4: electronic structure and optical properties0Insight into the Origin of Second Harmonic Generation and Rational Design in the Metal Halide Borates7Local Polarization Piezoelectric Electric Field Promoted Water Dissociation for Hydroxyl Radical Generation under Ambient Humidity Condition11Hydrogen bond formation-modulated H2O2 generation under periodic local polarization piezoelectric electric field4Promising UV/DUV nonlinear optical materials with X-membered (X = multiples of 6) rings in anhydrous inorganic borates20Cation electronic structure governs Deep-UV nonlinear optical response in MB4O7 (M = Sn, Pb, Yb) Tetraborates: Lone pairs versus 4f electrons0Local polarization-piezoelectric field promotes water dissociation for efficient fluorinated pollutants defluorination0

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  1. Contribution of lone-pairs to birefringence affected by the Pb( ii ) coordination environment: a DFT investigation

    Physical Chemistry Chemical Physics · 2015-01-01

    Qun Jing, Zhihua Yang, Shilie Pan, Dongfeng Xue

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  2. Theoretical perspective of the lone pair activity influence on band gap and SHG response of lead borates

    RSC Advances · 2015-01-01

    Danni Li, Qun Jing, Lei Chen, Shilie Pan, Bingbing Zhang, Zhihua Yang

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  3. K5Ba10(BO3)8F: A New Potassium Barium Borate Fluoride with a Perovskite-Like Structure

    The Journal of Physical Chemistry C · 2016-08-01

    Lili Liu, Yun Mo Yang, Qun Jing, Xiaoyu Dong, Zhihua Yang, Shilie Pan, Kui Wu

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  4. Positive and negative contribution to birefringence in a family of carbonates: A Born effective charges analysis

    Journal of Solid State Chemistry · 2016-09-09

    Qun Jing, Guang Yang, Juan Hou, Maozhu Sun, Haibin Cao

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  5. Exploring the Origin of High Dechlorination Activity in Polar Materials M 2 B 5 O 9 Cl (M = Ca, Sr, Ba, Pb) with Built-In Electric Field

    Chemistry of Materials · 2016-12-10

    Xiaoyun Fan, Zhi‐Peng Wu, Lichang Wang, Chuanyi Wang

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  6. The enhancement of birefringence resulted from anionic dimensionality changes through adjusting cationic density

    Journal of Alloys and Compounds · 2017-05-11

    Lili Liu, Yun Mo Yang, Zhihua Yang, Shilie Pan

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  7. Synthesis, Structure, and Properties of Nonlinear Optical Crystal Na2SiF6

    Zeitschrift für anorganische und allgemeine Chemie · 2017-09-29

    Wenyao Zhang, Qun Jing, Yuan Fang, Zhaohui Chen

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  8. MBaYB 6 O 12 (M = Rb, Cs): two new rare-earth borates with large birefringence and short ultraviolet cutoff edges

    Dalton Transactions · 2017-11-30

    Xinglong Chen, Fangfang Zhang, Yunjing Shi, Yanzhou Sun, Zhihua Yang, Shilie Pan

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  9. Ion-induced structural and optical performance evolution in LBO-like crystals: experimental and theoretical investigation

    Inorganic Chemistry Frontiers · 2018-01-01

    Yun Mo Yang, Shilie Pan

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  10. Remarkable multimember-ring configurations in a new family of Na 7 M II Sb 5 S 12 (M II = Zn, Cd, Hg) exhibiting various three-dimensional tunnel structures

    Chemical Communications · 2018-01-01

    Kui Wu, Bingbing Zhang, Zhihua Yang, Shilie Pan

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  11. Pb8M(BO3)6 (M = Mg, Ca): Two new borates with large birefringence activated by the ∞[Pb8B6O18]2- double layers

    Journal of Alloys and Compounds · 2018-02-22

    Chen Zhou, Hui Zhang, Jianian Cheng, Hongyi Li, Sadeh Beysen

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  12. Non-centrosymmetric BaNaP3O9 with a short deep-ultraviolet cutoff edge

    Journal of Alloys and Compounds · 2018-06-07

    Xuefang Lu, Ronglan Wu, Qun Jing, Wenqiang Chen, Yunjing Shi, Xiaoyu Dong, Ming‐Hsien Lee, Zhaohui Chen

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  13. Designing Deep‐UV Birefringent Crystals by Cation Regulation

    Chemistry - A European Journal · 2018-06-25

    Zhizhong Zhang, Ying Wang, Bingbing Zhang, Zhihua Yang, Shilie Pan

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  14. Centrosymmetric (NH4)2SbCl(SO4)2 and Non-centrosymmetric (NH4)SbCl2(SO4): Synergistic Effect of Hydrogen-Bonding Interactions and Lone-Pair Cations on the Framework Structures and Macroscopic Centricities

    Crystal Growth & Design · 2018-09-11

    Fangfang He, Qian Wang, Cuifang Hu, Wen Jun He, Xueying Luo, Ling Huang, Daojiang Gao, Jian Bi, Xin Wang, Guohong Zou

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  15. The linear and nonlinear optical response of CsGeX3 (X=Cl, Br, and I): The finite field and first-principles investigation

    Optik · 2018-10-25

    Qiaoqiao Zhang, Hahaer Mushahali, Haiming Duan, Ming‐Hsien Lee, Qun Jing

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  16. Size effect and identified superior functional units enhancing second harmonic generation responses on the II-IV-V2 type nonlinear optical crystals

    Chemical Physics · 2018-11-13

    Guijie He, Ilmira Rozahun, Zhi Li, Jun Zhang, Ming‐Hsien Lee

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  17. BaV2O6·H2O: A nonlinear optical crystal with a large bandgap

    Optical Materials · 2019-01-10

    Wenqiang Chen, Wenyao Zhang, Ming‐Hsien Lee, Qun Jing, Xuefang Lu, Zhaohui Chen

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  18. Exploration of New Birefringent Crystals in Bismuth d0 Transition Metal Selenites

    Chemistry - A European Journal · 2019-01-13

    Ya-Ping Gong, Chun‐Li Hu, Fang Kong, Jiang‐Gao Mao

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  19. First-principles calculations of photoluminescence and defect states of Ce3+ -doped (Ca/Sr)2B5O9Cl

    Physical review. B./Physical review. B · 2019-03-07

    Jiajia Cai, Weiguo Jing, Jun Jie Cheng, Yongfan Zhang, Yonghu Chen, Min Yu Yin, Yau Yuen Yeung, Chang‐Kui Duan

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  20. Lone pair electron effect induced differences in linear and nonlinear optical properties of bismuth borates

    New Journal of Chemistry · 2019-12-11

    Wenbing Cai, Qun Jing, Jun Zhang

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  21. Tellurium–oxygen group enhanced birefringence in tellurium phosphates: a first-principles investigation

    RSC Advances · 2020-01-01

    Pengyun Jin, Xuerui Shi, Xiuhua Cui, Yi Jiang, Qun Jing, Ming‐Hsien Lee, Mengqiu Long, Haibin Cao, Hanqin Ding

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  22. Ca 2 B 5 O 9 Cl and Sr 2 B 5 O 9 Cl: Nonlinear Optical Crystals with Deep-Ultraviolet Transparency Windows

    ACS Applied Materials & Interfaces · 2020-01-07

    Zujian Wang, Jiangang He, Bing Hu, Pai Shan, Zheyao Xiong, Rongbing Su, Chao He, Xiaoming Yang, Xifa Long

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  23. Designing Sulfide Borate as a Novel Type of Second-Order Nonlinear-Optical Material

    Inorganic Chemistry · 2020-01-07

    Yang Chi, Huaiguo Xue, Sheng‐Ping Guo

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  24. Resource‐Efficient Low‐Temperature Synthesis of Microcrystalline Pb2B5O9X (X = Cl, Br) for Surfaces Studies by Optical Second Harmonic Generation

    Small · 2020-05-13

    Deming Tan, Benjamin Kirbus, Michael Rüsing, Tobias Pietsch, Michael Ruck, Lukas M. Eng

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  25. A6Sb4F12(SO4)3 (A = Rb, Cs): Two Novel Antimony Fluoride Sulfates with Unique Crown-like Clusters

    Inorganic Chemistry · 2020-05-22

    Xuehua Dong, Ying Long, Xiaoyu Zhao, Ling Huang, Hongmei Zeng, Zhien Lin, Xin Wang, Guohong Zou

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  26. Crystal growth, structural characteristics and electronic structure of Ba1-xPbxFe12O19 (x = 0.23–0.80) hexaferrites

    Journal of Alloys and Compounds · 2020-06-20

    Д.А. Винник, Igor P. Prosvirin, Vladimir E. Zhivulin, Naizheng Wang, Xingxing Jiang, Evgeny Alekseevich Trofimov, O.V. Zaitseva, Svetlana A. Gudkova, Sandra Nemrava, Dmitry A. Zherebtsov, Rainer Niewa, Victor V. Atuchin∥⊥, Zheshuai Lin

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  27. CsHgNO3Cl2: A New Nitrate UV Birefringent Material Exhibiting an Optimized Layered Structure

    Inorganic Chemistry · 2020-08-26

    Ying Long, Xuehua Dong, Ling Huang, Hongmei Zeng, Zhien Lin, Guohong Zou

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  28. Synergism of multiple functional chromophores significantly enhancing the birefringence in layered non-centrosymmetric chalcohalides

    Inorganic Chemistry Frontiers · 2020-12-23

    Junben Huang, Jianian Cheng, Bing‐Hua Lei, Zhonglei Wei, Shilie Pan, Zhihua Yang

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  29. Centrosymmetric RbSnF 2 NO 3 vs. noncentrosymmetric Rb 2 SbF 3 (NO 3 ) 2

    Inorganic Chemistry Frontiers · 2021-01-01

    Lei Wang, Hongmei Wang, Die Zhang, Daojiang Gao, Jian Bi, Ling Huang, Guohong Zou

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  30. Tin Chloride Sulfates A3Sn2(SO4)3–xCl1+2x (A = K, Rb, Cs; x = 0, 1) as Multifunctional Optical Materials

    Inorganic Chemistry · 2021-05-14

    Yuwei Ge, Qiang Wang, Fei Yang, Ling Huang, Daojiang Gao, Jian Bi, Guohong Zou

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  31. KSb(BeF 3 )F 3 : a totally fluorine strategy for achieving wide bandgap and large birefringence

    Journal of Materials Chemistry C · 2022-01-01

    Xuehua Dong, Ying Long, Ling Huang, Liling Cao, Daojiang Gao, Jian Bi, Guohong Zou

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  32. Rbcl·(H2seo3)2: A New Salt-Inclusion Selenite as a Promising Uv Birefringent Material

    SSRN Electronic Journal · 2022-01-01

    Huan Wang, Lili Liu, Zhaowei Hu, Junbo Wang, Mengmeng Zhu, Jiayue Xu

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  33. Three-dimensional all-inorganic dual halogen emitter Cs 2 Cd 2 BrCl 5 exhibiting broadband white-light emission

    Journal of Materials Chemistry C · 2022-01-01

    Haiping Xu, Xuehua Dong, Zhizhuan Zhang, Ling Huang, Hongmei Zeng, Zhien Lin, Guohong Zou

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  34. Potential optical functional crystals with large birefringence: Recent advances and future prospects

    Coordination Chemistry Reviews · 2022-02-08

    Abudukadi Tudi, Shujuan Han, Zhihua Yang, Shilie Pan

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  35. First‐Principles Investigation About Different Sequence of Stereochemical Activity and Birefringence in Antimony Halides

    physica status solidi (b) · 2022-03-04

    Li Lü, Yanyan Qian, Xudong Leng, Xiuhua Cui, Haiming Duan, Ming‐Hsien Lee, Haibin Cao, Qun Jing

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  36. Synthesis and characterization of a new rare earth borate nonlinear optical crystal K 7 PbLu 2 B 15 O 30

    Dalton Transactions · 2023-01-01

    Juhe Liu, Yuwei Chen, Mengran Sun, Wenhao Liu, Xianghe Meng, Jiyong Yao

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  37. Two van der Waals Layered Antimony(III) Phosphites as UV Optical Materials

    Inorganic Chemistry · 2023-11-10

    Yuxi Liu, Ying Long, Wei Zeng, Yao Tian, Hongmei Zeng, Xuehua Dong, Zhien Lin, Guohong Zou

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  38. Chiral amino acid-templated tin fluorides tailoring nonlinear optical properties, birefringence, and photoluminescence

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    Ahyung Jung, Yang Li, Kang Min Ok

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  39. From Pb6(HPO3)(H2PO3)Cl9 to Pb6(HPO3)2Br8(H2O)·H2O: Halogen Regulation to Achieve Inorganic Metal Phosphite Halide Nonlinear Optical Material with Unprecedented Pb-Centered Polyhedral Units

    Inorganic Chemistry · 2024-07-08

    Ru‐Ling Tang, Liang Ma, Yi‐Lei Lv, Wenlong Liu, Sheng‐Ping Guo

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  40. The electronic structure and optical properties of BaBiBO4, a promising compound with high birefringence

    Chemical Physics Letters · 2024-09-24

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  41. First-principles study of three isomers of the large birefringent crystal Sb4O4F4: electronic structure and optical properties

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

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  43. Local Polarization Piezoelectric Electric Field Promoted Water Dissociation for Hydroxyl Radical Generation under Ambient Humidity Condition

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  44. Hydrogen bond formation-modulated H2O2 generation under periodic local polarization piezoelectric electric field

    Chemical Engineering Journal · 2025-08-14

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  45. Promising UV/DUV nonlinear optical materials with X-membered (X = multiples of 6) rings in anhydrous inorganic borates

    Coordination Chemistry Reviews · 2025-08-26

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  46. Cation electronic structure governs Deep-UV nonlinear optical response in MB4O7 (M = Sn, Pb, Yb) Tetraborates: Lone pairs versus 4f electrons

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  47. Local polarization-piezoelectric field promotes water dissociation for efficient fluorinated pollutants defluorination

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