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RESEARCH PAPER · Chemical Science · 2019

A 2 SrM IV S 4 (A = Li, Na; M IV = Ge, Sn) concurrently exhibiting wide bandgaps and good nonlinear optical responses as new potential infrared nonlinear optical materials

Kui Wu, Yu Chu, Zhihua Yang, Shilie Pan

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A 2 SrM IV S 4 (A = Li, Na; M IV = Ge, Sn) concurrently exhibiting wide bandgaps and good nonlinear optical responses as new potential infrared nonlinear optical materialsOriginalFrom CuFeS 2 to Ba 6 Cu 2 FeGe 4 S 16 : rational band gap engineering achieves large second-harmonic-generation together with high laser damage threshold22Monoclinic gallium selenide: an AgGaS 2 -type structure variant with balanced infrared nonlinear optical performance43Synthesis and nonlinear optical properties of new gallium thiophosphate Rb 2 Ga 2 P 2 S 913AHgSnQ4 (A = Sr, Ba; Q = S, Se): A Series of Hg-Based Infrared Nonlinear-Optical Materials with Strong Second-Harmonic-Generation Response and Good Phase Matchability76LiMII(IO3)3 (MII=Zn and Cd): Two Promising Nonlinear Optical Crystals Derived from a Tunable Structure Model of α‐LiIO398LiMII(IO3)3 (MII=Zn and Cd): Two Promising Nonlinear Optical Crystals Derived from a Tunable Structure Model of α‐LiIO337Enormously high second-order nonlinear optical response of single alkali atom decorated hexalithiobenzene10A new family of quaternary thiosilicates SrA 2 SiS 4 (A = Li, Na, Cu) as promising infrared nonlinear optical crystals48Rational design of infrared nonlinear optical chalcogenides by chemical substitution287A review of the AI2B II C IV DVI4 family as infrared nonlinear optical materials: the effect of each site on the structure and optical properties59Experimental and theoretical studies of the ternary thiophosphate PbPS 3 featuring ethane-like [P 2 S 6 ] 4− units15Mixed-metal thiophosphate CuCd 3 PS 6 : an infrared nonlinear optical material activated by its three-in-one tetrahedra-stacking architecture33Non-centrosymmetric sulfides A 2 Ba 6 MnSn 4 S 16 (A = Li, Ag): syntheses, structures and properties21Infrared Nonlinear Optical Polymorphs α- and β-SrCu 2 SnS 4 Exhibiting Large Second Harmonic Generation Responses with Requisite Phase-Matching Behavior44One-Dimensional Double Chains in Sodium-Based Quaternary Chalcogenides Displaying Intriguing Red Emission and Large Optical Anisotropy17An assessment of the structural, electronic, optical and thermoelectric properties of the BaAg2GeS4 compound11Data-driven prediction of diamond-like infrared nonlinear optical crystals with targeting performances28(Na0.60Ba0.70)Ga2Se4: An Infrared Nonlinear Optical Crystal Designed using AgGaSe2 as the Template38Molecular Construction from AgGaS 2 to CuZnPS 4 : Defect-Induced Second Harmonic Generation Enhancement and Cosubstitution-Driven Band Gap Enlargement96K2Na(IO3)2(I3O8) with Strong Second Harmonic Generation Response Activated by Two Types of Isolated Iodate Anions46KInSi1.32Sn0.68Se6: An Infrared Nonlinear Optical Material Containing Three Types of Tetrahedral Units19HgCuPS4: An Exceptional Infrared Nonlinear Optical Material with Defect Diamond-like Structure145Inherent laws between tetrahedral arrangement pattern and optical performance in tetrahedron-based mid-infrared nonlinear optical materials130Salt-Inclusion Chalcogenide [Ba4Cl2][ZnGa4S10]: Rational Design of an IR Nonlinear Optical Material with Superior Comprehensive Performance Derived from AgGaS2134Effect of Pb Substitution in Sr2-xPbxGeSe4 on Crystal Structures and Nonlinear Optical Properties Predicted by DFT Calculations17Synthesis, crystal structure, and electronic structure of Li2PbSiS4: a quaternary thiosilicate with a compressed chalcopyrite-like structure4Recent Achievements in Lone-Pair Cation-Based Infrared Second-Order Nonlinear Optical Materials95A review on the recently developed promising infrared nonlinear optical materials103Aliovalent-cation-substitution-induced structure transformation: a new path toward high-performance IR nonlinear optical materials47Na 4 SnS 4 and Na 4 SnSe 4 exhibiting multifunctional physicochemical performances as potential infrared nonlinear optical crystals and sodium ion conductors27Halonitrides Zn 2 NX (X=Cl,Br): Novel Mid-Infrared Nonlinear Optical Materials30Structural, Optical, and Electronic Properties of Two Quaternary Chalcogenide Semiconductors: Ag2SrSiS4 and Ag2SrGeS420Hg 3 P 2 S 8 : A New Promising Infrared Nonlinear Optical Material with a Large Second-Harmonic Generation and a High Laser-Induced Damage Threshold111Synthesis, structure, linear and nonlinear optical properties of noncentrosymmetric quaternary diamond-like semiconductors, Cu2ZnGeSe4 (CZGSe) and the novel Cu4ZnGe2Se720Accurate prediction of band gap of materials using stacking machine learning model86Noncentrosymmetric Ba6In2Q10 (Q = S, Se): Structural Chemistry and Nonlinear-Optical Activity11Ca3(TeO3)2(MO4) (M = Mo, W): Mid-Infrared Nonlinear Optical Tellurates with Ultrawide Transparency Ranges and Superhigh Laser-Induced Damage Thresholds46Investigation into Structural Variation from 3D to 1D and Strong Second Harmonic Generation of the AHgPS4 (A+ = Na+, K+, Rb+, Cs+) Family26Na+/Ag+ substitution induced birefringence enhancement from AgGaS2 to NaGaS218Structural modification from centrosymmetric Rb 4 Hg 2 Ge 2 S 8 to noncentrosymmetric (Na 3 Rb)Hg 2 Ge 2 S 8 : mixed alkali metals strategy for infrared nonlinear optical material design28Phase Matchability Transformation in the Infrared Nonlinear Optical Materials with Diamond‐Like Frameworks63Rational combination of multiple structural groups on regulating nonlinear optical property in hexagonal Ln3MGeS7 polar crystals10Infrared nonlinear optical sulfide CsCd 4 In 5 S 12 exhibiting large second harmonic generation response16Unprecedented mid-infrared nonlinear optical materials achieved by crystal structure engineering, a case study of (KX)P 2 S 6 (X = Sb, Bi, Ba)59Wide band gap thiophosphates ASrPS 4 (A = Li, Na, K, Rb, Cs): cation size effect induced successive structural transformation13Pd and octahedra do not get along: Square planar [PdS4] units in non-centrosymmetric La6PdSi2S1419SrZnSnSe4: A quaternary selenide with large second harmonic generation and birefringence39Toward the Rational Design of Mid‐Infrared Nonlinear Optical Materials with Targeted Properties via a Multi‐Level Data‐Driven Approach110Non‐Linear Optical Properties of the (RE)3CuGeS7 Family of Compounds16Second-Harmonic Generation-Positive Na 2 Ga 2 SiS 6 with a Broad Band Gap and a High Laser Damage Threshold14BaSi7P10 and SrSi7P10: Two Infrared Nonlinear Optical Phosphides with T2 Supertetrahedra Exhibiting Strong Second‐Harmonic Generation Effects22Design of Infrared Nonlinear Optical Compounds with Diamond-like Structures and Balanced Optical Performance9A comprehensive review on metal chalcogenides with three-dimensional frameworks for infrared nonlinear optical applications114Ag4SnGe2S7: A Noncentrosymmetric Chalcogenide in I4–II–IV2–VI7 System with Non-Diamond-Like Structure Featuring 1D ∞[SnGe2S8]6– Infinite Chain2A non-centrosymmetric chalcohalide synthesized through the combination of chemical tailoring with aliovalent substitution12An overview of Mg-based IR nonlinear optical materials22Crystal structure, phase width, and physical properties of the barium tetrel selenides Ba 6 Si 2− x Ge x Se 12 ( x = 0, 0.5, 1, and 1.5) with ultralow thermal conductivity3Synthesis of chiral high-entropy sulfides for non-linear optical applications13Rational Design of a Rare‐Earth Oxychalcogenide Nd3[Ga3O3S3][Ge2O7] with Superior Infrared Nonlinear Optical Performance64Sr6Ge3OSe11: A Rationally Designed Noncentrosymmetric Oxyselenide with Polar [GeOSe3] Building Blocks16Recent advances in IR nonlinear optical chalcogenides with well-balanced comprehensive performance56A ll HgM IV S 4 (A ll = Sr, Ba, M IV = Si, Ge): A Series of Materials with Large Second Harmonic Generation Response and Wide Band Gaps27Noncentrosymmetric Na6Pb3P4S16 and Centrosymmetric K2MIIP2S6 (MII = Mg and Zn) Displaying Multiple Membered-Ring Configurations and Strong Optical Anisotropy10Infrared nonlinear optical materials with multiple strongly ionic cations5Synthesis, Crystal Structure, and Optical Properties of a New Quaternary Tin Polychalcogenide K2BaSnSe50ACuGa 6 S 10 (A = Rb, Cs): Design and Synthesis of Two New Cavity‐Chalcopyrite Chalcogenides Based on “Iterative Substitution” Strategy4Recent progress in nonlinear optical molybdenum/tungsten tellurites: Structures, crystal growth and characterizations34Emergent Mid‐Infrared Nonlinear Optical Candidates With Targeted Balance Performances17新型非线性光学晶体和双折射晶体的研究进展（特邀）4A high-performance IR nonlinear optical material Sr 3 MnGe 2 S 8 achieved via partial cation substitution-induced structural transformation2Ba 4 Al 4 SnS 12 : balancing bandgap and nonlinear optical performance in thioaluminate via multifunctional group engineering0高性能硫属化物红外非线性光学材料构效关系（特邀）0Reduced multiplicity of crystallographic sites for superior thermoelectric performance of cubic Cu 6 GeTeS 4 via chemical tailoring0CdY 2 Si 2 S 8 : A Wide Bandgap IR NLO Material with d 10 Metal-Induced Structure Transformation from CS to NCS1First‐Principles Investigation of the Structural, Electronic, Optical, Elastic, and Thermal Properties of Defect Diamond‐Like Hg 3 P 2 S 80AgEuPS4: Unlocking the Centrosymmetric Shackle of Rare-Earth Thiophosphates via Microscopic Distortion Cascading for Enhanced Second-Harmonic Generation Response0Laporte Selection Rule Induced the Suppression of d ‐ d Transitions and Vacancies Enhanced the Second Harmonic Generation in I 4¯‐MnGa 2 S 40NaGa2PS6: A Noncentrosymmetric Thiophosphate with Wide Band Gap and High Laser-Induced Damage Threshold0

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  1. From CuFeS 2 to Ba 6 Cu 2 FeGe 4 S 16 : rational band gap engineering achieves large second-harmonic-generation together with high laser damage threshold

    Chemical Communications · 2019-01-01

    Wangzhu Cao, Dajiang Mei, Yi Jin Yang, Yuanwang Wu, Ling‐Yun Zhang, Yuandong Wu, Xiao Dong He, Zheshuai Lin, Fuqiang Huang

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  2. Monoclinic gallium selenide: an AgGaS 2 -type structure variant with balanced infrared nonlinear optical performance

    Journal of Materials Chemistry C · 2019-01-01

    Qian-Ting Xu, Zongdong Sun, Yang Chi, Huaiguo Xue, Sheng‐Ping Guo

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  3. Synthesis and nonlinear optical properties of new gallium thiophosphate Rb 2 Ga 2 P 2 S 9

    New Journal of Chemistry · 2019-01-01

    Qichang Hu, Kaibin Ruan, Yuzhu Wang, Kai Ding, Yong Nan Xu

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  4. AHgSnQ4 (A = Sr, Ba; Q = S, Se): A Series of Hg-Based Infrared Nonlinear-Optical Materials with Strong Second-Harmonic-Generation Response and Good Phase Matchability

    Inorganic Chemistry · 2019-07-25

    Yangwu Guo, Fei Liang, Zhuang Li, Wenhao Xing, Zheshuai Lin, Jiyong Yao, A. Mar, Yicheng Wu

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  5. LiMII(IO3)3 (MII=Zn and Cd): Two Promising Nonlinear Optical Crystals Derived from a Tunable Structure Model of α‐LiIO3

    Angewandte Chemie International Edition · 2019-09-20

    Ying‐Jie Jia, Yi-Gang Chen, Yao Guo, Xiao‐Fang Guan, Chengbo Li, Bingxuan Li, Minmin Liu, Xian‐Ming Zhang

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  6. LiMII(IO3)3 (MII=Zn and Cd): Two Promising Nonlinear Optical Crystals Derived from a Tunable Structure Model of α‐LiIO3

    Angewandte Chemie · 2019-09-20

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  7. Enormously high second-order nonlinear optical response of single alkali atom decorated hexalithiobenzene

    Journal of Molecular Liquids · 2019-11-21

    Ambrish Kumar Srivastava

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  8. A new family of quaternary thiosilicates SrA 2 SiS 4 (A = Li, Na, Cu) as promising infrared nonlinear optical crystals

    Journal of Materials Chemistry C · 2019-12-10

    Ya Feng Yang, Kui Wu, Xiaowen Wu, Bingbing Zhang, Lihua Gao

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  9. Rational design of infrared nonlinear optical chalcogenides by chemical substitution

    Coordination Chemistry Reviews · 2019-12-21

    Hua Lin, Wenbo Wei, Hong Chen, Xintao Wu, Qi‐Long Zhu

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  10. A review of the AI2B II C IV DVI4 family as infrared nonlinear optical materials: the effect of each site on the structure and optical properties

    Chemical Communications · 2020-01-01

    Guangmao Li, Zhihua Yang, Junjie Li, Shilie Pan

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  11. Experimental and theoretical studies of the ternary thiophosphate PbPS 3 featuring ethane-like [P 2 S 6 ] 4− units

    Dalton Transactions · 2020-01-01

    Peng Wang, Maierhaba Abudoureheman, Zhaohui Chen

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  12. Mixed-metal thiophosphate CuCd 3 PS 6 : an infrared nonlinear optical material activated by its three-in-one tetrahedra-stacking architecture

    Journal of Materials Chemistry C · 2020-01-01

    Zhuang Li, Shengzi Zhang, Wenhao Xing, Yangwu Guo, Chunxiao Li, Zheshuai Lin, Jiyong Yao, Yicheng Wu

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  13. Non-centrosymmetric sulfides A 2 Ba 6 MnSn 4 S 16 (A = Li, Ag): syntheses, structures and properties

    Dalton Transactions · 2020-01-01

    Ruihuan Duan, Hua Lin, Yue Wang, Yuqiao Zhou, Li‐Ming Wu

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  14. Infrared Nonlinear Optical Polymorphs α- and β-SrCu 2 SnS 4 Exhibiting Large Second Harmonic Generation Responses with Requisite Phase-Matching Behavior

    Chemistry of Materials · 2020-01-21

    Ya Feng Yang, Kui Wu, Bingbing Zhang, Xiaowen Wu, Ming‐Hsien Lee

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  15. One-Dimensional Double Chains in Sodium-Based Quaternary Chalcogenides Displaying Intriguing Red Emission and Large Optical Anisotropy

    Inorganic Chemistry · 2020-01-30

    Ya Feng Yang, Kui Wu, Bingbing Zhang, Xiaowen Wu, Ming‐Hsien Lee

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  16. An assessment of the structural, electronic, optical and thermoelectric properties of the BaAg2GeS4 compound

    Journal of Solid State Chemistry · 2020-02-14

    Mosayeb Naseri, D.M. Hoat, Rodrigo Ponce-Pérez, Juan Francisco Rivas-Silva, Gregorio H. Cocoletzi

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  17. Data-driven prediction of diamond-like infrared nonlinear optical crystals with targeting performances

    Scientific Reports · 2020-02-26

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  18. (Na0.60Ba0.70)Ga2Se4: An Infrared Nonlinear Optical Crystal Designed using AgGaSe2 as the Template

    Inorganic Chemistry · 2020-03-03

    Yanan Li, Huaiguo Xue, Sheng‐Ping Guo

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  19. Molecular Construction from AgGaS 2 to CuZnPS 4 : Defect-Induced Second Harmonic Generation Enhancement and Cosubstitution-Driven Band Gap Enlargement

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    Zhuang Li, Shengzi Zhang, Zhiwei Huang, Li‐Dong Zhao, Ece Uykur, Wenhao Xing, Zheshuai Lin, Jiyong Yao, Yicheng Wu

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  20. K2Na(IO3)2(I3O8) with Strong Second Harmonic Generation Response Activated by Two Types of Isolated Iodate Anions

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    Tushagu Abudouwufu, Min Zhang, Shichao Cheng, Hao Zeng, Zhihua Yang, Shilie Pan

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  21. KInSi1.32Sn0.68Se6: An Infrared Nonlinear Optical Material Containing Three Types of Tetrahedral Units

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  22. HgCuPS4: An Exceptional Infrared Nonlinear Optical Material with Defect Diamond-like Structure

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  23. Inherent laws between tetrahedral arrangement pattern and optical performance in tetrahedron-based mid-infrared nonlinear optical materials

    Coordination Chemistry Reviews · 2020-06-29

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  24. Salt-Inclusion Chalcogenide [Ba4Cl2][ZnGa4S10]: Rational Design of an IR Nonlinear Optical Material with Superior Comprehensive Performance Derived from AgGaS2

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  25. Effect of Pb Substitution in Sr2-xPbxGeSe4 on Crystal Structures and Nonlinear Optical Properties Predicted by DFT Calculations

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  26. Synthesis, crystal structure, and electronic structure of Li2PbSiS4: a quaternary thiosilicate with a compressed chalcopyrite-like structure

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  27. Recent Achievements in Lone-Pair Cation-Based Infrared Second-Order Nonlinear Optical Materials

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  28. A review on the recently developed promising infrared nonlinear optical materials

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  29. Aliovalent-cation-substitution-induced structure transformation: a new path toward high-performance IR nonlinear optical materials

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  30. Na 4 SnS 4 and Na 4 SnSe 4 exhibiting multifunctional physicochemical performances as potential infrared nonlinear optical crystals and sodium ion conductors

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  31. Halonitrides Zn 2 NX (X=Cl,Br): Novel Mid-Infrared Nonlinear Optical Materials

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  32. Structural, Optical, and Electronic Properties of Two Quaternary Chalcogenide Semiconductors: Ag2SrSiS4 and Ag2SrGeS4

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  33. Hg 3 P 2 S 8 : A New Promising Infrared Nonlinear Optical Material with a Large Second-Harmonic Generation and a High Laser-Induced Damage Threshold

    Chemistry of Materials · 2021-08-05

    Yu Chu, Peng Wang, Hao Zeng, Shichao Cheng, Xin Su, Zhihua Yang, Junjie Li, Shilie Pan

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  34. Synthesis, structure, linear and nonlinear optical properties of noncentrosymmetric quaternary diamond-like semiconductors, Cu2ZnGeSe4 (CZGSe) and the novel Cu4ZnGe2Se7

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  35. Accurate prediction of band gap of materials using stacking machine learning model

    Computational Materials Science · 2021-09-27

    Teng Wang, Kefei Zhang, Jesse Van Griensven Thé, Hesheng Yu

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  36. Noncentrosymmetric Ba6In2Q10 (Q = S, Se): Structural Chemistry and Nonlinear-Optical Activity

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  37. Ca3(TeO3)2(MO4) (M = Mo, W): Mid-Infrared Nonlinear Optical Tellurates with Ultrawide Transparency Ranges and Superhigh Laser-Induced Damage Thresholds

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  38. Investigation into Structural Variation from 3D to 1D and Strong Second Harmonic Generation of the AHgPS4 (A+ = Na+, K+, Rb+, Cs+) Family

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  39. Na+/Ag+ substitution induced birefringence enhancement from AgGaS2 to NaGaS2

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  40. Structural modification from centrosymmetric Rb 4 Hg 2 Ge 2 S 8 to noncentrosymmetric (Na 3 Rb)Hg 2 Ge 2 S 8 : mixed alkali metals strategy for infrared nonlinear optical material design

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  41. Phase Matchability Transformation in the Infrared Nonlinear Optical Materials with Diamond‐Like Frameworks

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  42. Rational combination of multiple structural groups on regulating nonlinear optical property in hexagonal Ln3MGeS7 polar crystals

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  43. Infrared nonlinear optical sulfide CsCd 4 In 5 S 12 exhibiting large second harmonic generation response

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  44. Unprecedented mid-infrared nonlinear optical materials achieved by crystal structure engineering, a case study of (KX)P 2 S 6 (X = Sb, Bi, Ba)

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  45. Wide band gap thiophosphates ASrPS 4 (A = Li, Na, K, Rb, Cs): cation size effect induced successive structural transformation

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  46. Pd and octahedra do not get along: Square planar [PdS4] units in non-centrosymmetric La6PdSi2S14

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  47. SrZnSnSe4: A quaternary selenide with large second harmonic generation and birefringence

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  48. Toward the Rational Design of Mid‐Infrared Nonlinear Optical Materials with Targeted Properties via a Multi‐Level Data‐Driven Approach

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  49. Non‐Linear Optical Properties of the (RE)3CuGeS7 Family of Compounds

    Zeitschrift für anorganische und allgemeine Chemie · 2022-04-05

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  50. Second-Harmonic Generation-Positive Na 2 Ga 2 SiS 6 with a Broad Band Gap and a High Laser Damage Threshold

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