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RESEARCH PAPER · Chemistry of Materials · 2019

Module-Analysis-Assisted Design of Deep Ultraviolet Fluorooxoborates with Extremely Large Gap and High Structural Stability

Zhihua Yang, Bing‐Hua Lei, Wenyao Zhang, Shilie Pan

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Module-Analysis-Assisted Design of Deep Ultraviolet Fluorooxoborates with Extremely Large Gap and High Structural StabilityOriginalA 2 Bi 2 (SO 4 ) 2 Cl 4 (A = NH 4 , K, Rb): achieving a subtle balance of the large second harmonic generation effect and sufficient birefringence in sulfate nonlinear optical materials98Ba 3 Ca 4 (BO 3 ) 3 (SiO 4 )Cl: a new non-centrosymmetric complex alkaline-earth metal borosilicate chloride with a deep-ultraviolet cut-off edge19Influence of Bi content on linear and nonlinear optical properties of As40Se60-xBix chalcogenide thin films86Determination of the structural, morphological and optical properties of graphene doped SnO thin films deposited by using thermionic vacuum arc technique18Highly Polarizable Hg2+ Induced a Strong Second Harmonic Generation Signal and Large Birefringence in LiHgPO4265Research and Development of Zincoborates: Crystal Growth, Structural Chemistry and Physicochemical Properties20Cation Modulation on the Crystal Structure and Band Gap of Fluorooxoborates A3B3O3F6 (A = Alkali and Mixed Alkali Metal)17Noncentrosymmetric Sulfide Oxide MZnSO (M = Ca or Sr) with Strongly Polar Structure as Novel Nonlinear Crystals43A three-dimensional noncentrosymmetric zinc-4,4′,4′'-nitrilotribenzoate structure exhibiting second-harmonic generation responses5Dielectric, piezoelectric and nonlinear optical properties of polar iodate BiO(IO3) from first-principles studies11Data filtering method for correlated X-ray scattering (CXS)2Transformation of Optical Anisotropy Origins in Perovskite-Related Materials: A First-Principles Study23Specific features of refractive, piezo-optic and nonlinear optical dispersions of β-LiNH4SO4 single crystals12(NH4)Bi2(IO3)2F5: An Unusual Ammonium‐Containing Metal Iodate Fluoride Showing Strong Second Harmonic Generation Response and Thermochromic Behavior92(NH4)Bi2(IO3)2F5: An Unusual Ammonium‐Containing Metal Iodate Fluoride Showing Strong Second Harmonic Generation Response and Thermochromic Behavior11A new family of quaternary thiosilicates SrA 2 SiS 4 (A = Li, Na, Cu) as promising infrared nonlinear optical crystals48Alkaline earth metal decorated phosphide nanoclusters for potential applications as high performance NLO materials; A first principle study53Cesium immobilization by K-struvite crystal in aqueous solution: Ab initio calculations and experiments33(NH 4 ) 3 [B(OH) 3 ] 2 (COOH) 3 : a graphite-like UV nonlinear optical material with a large birefringence via structural optimization31A study of composition effects on the bandgaps in a series of new alkali metal aluminum/gallium iodates7Fluorooxoborate layers: second harmonic generation and Raman spectra anisotropy2Hexagonal tungsten oxides with large bandgaps synthesized by a chemical substitution method31Large optical polarizability causing positive effects on the birefringence of planar-triangular BO 3 groups in ternary borates18Novel ultraviolet (UV) nonlinear optical (NLO) materials discovered by chemical substitution-oriented design302Prediction of ternary fluorooxoborates with coplanar triangular units [BO x F 3−x ] x− from first-principles13Superhalogen doping: a new and effective approach to design materials with excellent static and dynamic NLO responses57Tellurium–oxygen group enhanced birefringence in tellurium phosphates: a first-principles investigation4The functionality of tetrahedral units in fluoroxoiodates: fluorine-modulating effects in iodates with lone pair electrons3A promising guanidinium based metal-organic single crystal for optical power limiting applications27A Promising Fluorooxoborate Framework with Flexibile Capability for Diverse Cations to Enhance the Second Harmonic Generation14Noncentrosymmetric Fluorooxoborates A10B13O15F19 (A = K and Rb) with Unexpected [B10O12F13]7– Units and Deep-Ultraviolet Cutoff Edges26Alignment of Polar Moieties Leading to Strong Second Harmonic Response in KCsMoP2O951Enhanced nonlinear optical functionality in birefringence and refractive index dispersion of the deep-ultraviolet fluorooxoborates123Theoretical and Conceptual Framework to Design Efficient Dye-Sensitized Solar Cells (DSSCs): Molecular Engineering by DFT Method152Volume Modulation of Nonlinear Optical Properties by Cation Substitution8Syntheses, characterization and calculations of LimAnM6O15 (A=Rb, Cs; M=Si, Ge; m+n=6)18The second-order NLO property of a photoswitchable heteroditpioc ion-pair receptor based on 2-pyridyl acylhydrazone linking with 2,6-pyridine bisamide: The impacts of metal cations and anions3Structure-property survey and computer-assisted screening of mid-infrared nonlinear optical chalcohalides113Electronic and optical properties of mercury-containing borate4Zn3B7O13Cl: A New Deep-Ultraviolet Transparency Nonlinear Optical Crystal with Boracite Structure24Cs3B3O3F6 with a Deep-Ultraviolet Cutoff Edge and a Suitable Birefringence as the Potential Zero-Order Waveplate Material31Finding Optimal Mid-Infrared Nonlinear Optical Materials in Germanates by First-Principles High-Throughput Screening and Experimental Verification79Hierarchical Contribution of Anions to Second Harmonic Generation in A2HgI4 (A = Na, Ag, Cu) Regulated Dramatically by Metal Cations4The nonlinear optics property of heterodinuclear (Li and Na) sexipyridine helix: A density functional theory study3Chalcophosphates: A Treasure House of Infrared Nonlinear Optical Materials75Role of Fluorooxo-Functional Units in Symmetry Breaking and Second Harmonic Generation Response Contribution in Fluorooxoborate Nonlinear Optical Crystals15Structural, thermal and electro-optical properties of guanidine based Metal-Organic Framework (MOF)29AgBi(SO 4 )(IO 3 ) 2 : aliovalent substitution induces structure dimensional upgrade and second harmonic generation enhancement37Computationally assisted multistage design and prediction driving the discovery of deep-ultraviolet nonlinear optical materials41Rb3In(SO4)3: a defluorinated mixed main-group metal sulfate for ultraviolet transparent nonlinear optical materials with a large optical band gap26RbPb 8 O 4 Cl 9 : the first alkali metal lead oxyhalide with distorted [PbO 3 Cl 3 ] and [PbOCl 5 ] mixed-anion groups6Revealing the crystal structures and relative dielectric constants of fluorinated silicon oxides5Phosphates branching effect on the structure, linear and NLO properties of linear phosphazenes56A comprehensive survey on nonlinear optical phosphates: Role of multicoordinate groups106Borosilicate Crystal LaBSiO5: A New Promising Ultraviolet Quasiphase Matching Material31Structural, vibrational, optical properties and theoretical studies of new noncentrosymmetric material: Bis(2-Amino-5-(methylthio)-1,3,4-thiadiazol-3-ium) pentachloroantimonate6Fluorine‐Driven Enhancement of Birefringence in the Fluorooxosulfate: A Deep Evaluation from a Joint Experimental and Computational Study139LiB2O3F: A Beryllium-Free Deep-Ultraviolet Nonlinear Optical Material Designed Based on a Boron-Rich Strategy61A New Tubular Borate Built By [B14O24(OH)6]12− Cluster Units12A2MoO2F3(IO2F2) (A = Rb, Cs): Strong Nonlinear Optical Responses and Enlarged Band Gaps through Fluorine Incorporation50The application and development of the first principles calculation in nonlinear optical materials1Structure and Origin of the Second-Harmonic Generation Response of Nonlinear Optical Material Sr2Be2B2O713Large optical anisotropy-oriented construction of a carbonate-nitrate chloride compound as a potential ultraviolet birefringent material44Li 7 SrScB 12 O 24 and Li 7 Ba 0.6 Ca 0.4 ScB 12 O 24 : two new quaternary rare-earth borates with short UV cutoff edges4LiSrSbS 3 : parallel configurations of lone pair electrons inducing a large birefringence16Performance of optical materials with the derivative of planar π-conjugated groups: Recent advances and future prospects37First-principles study of the influence of lone pair electrons and molecular groups on the birefringence of phosphate and fluorophosphate13Potential optical functional crystals with large birefringence: Recent advances and future prospects322Uncovering the Structural Diversity and Excellent Performance of a Deep Ultraviolet Nonlinear Optical System Li(B2O3)nF (n= 1, 1.5, 2, and 3) by Multicomponent Prediction26High performance nonlinear optical materials with simple aromatic hydrocarbons19(NH4)3B11PO19F3: a deep-UV nonlinear optical crystal with unique [B5PO10F]∞ layers142Design of New Borates with Deep Ultraviolet Transparency Inspired by the Flexibility of Unusual Triple-Layered Frameworks3Hg2P2S6: A layered mercury hexathiodiphosphate (IV) with large birefringence11NH4IO2F2 and (NH4)3(IO2F2)3·H2O: A Series of Ammonium-Containing Fluoroiodates with Wide Band Gaps12CaBO2F: A novel deep-UV structural template with high nonlinear optical performance induced by electron delocalization25LiNaB6O9F2: A Promising UV NLO Crystal Having Fluorine‐Directed Optimal Performances and Double Interpenetrating 3[B6O9F2]∞ Networks33Design of deep-ultraviolet nonlinear optical materials based on fundamental building blocks with excellent microscopic properties1Enhancement of birefringence and refractive index dispersion optimization from iodates to fluorooxoiodates1Li2AB5O8F2 (A = Na and K): two new deep-ultraviolet transparent fluorooxoborates with moderate birefringence designed by targeted dimensional modulation7Linear π-conjugated units of the D ∞h point group as superior ultraviolet birefringent units1BaB2P2O8F2: A Fluoroborophosphate with [B2P2O8F2]∞ Layers and Deep-Ultraviolet Cutoff Edge4Fluorooxoborates: A precious treasure of deep-ultraviolet nonlinear optical materials24An interlinked prediction-experiment paradigm discovering deep-ultraviolet fluorooxoborates with desired optical nonlinearity and birefringence76Na2BaB12O18F4: 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 Gap2Fluorooxoborate Promoting the Exploration of Short-Wavelength Linear and Nonlinear Optical Crystals with Expected Properties and Versatile Structures27Enhanced near-infrared optical transmission in zinc germanium phosphide crystals via precise magnesium doping3K 2 MgMoP 2 O 10 and K 3 Mg 2 MoP 3 O 14 : two new molybdophosphates exhibiting different optical anisotropies induced by variable dimensionality of the anion framework4Rare-earth-based chalcogenides and their derivatives: an encouraging IR nonlinear optical material candidate70新型深紫外非线性光学晶体研究进展（特邀）9Synthesis, structures and properties of two new nitrate optical materials: Rb3ZnNO3Cl4 and Rb5Na(NO3)4Cl24Fluorine-driven materials design of novel deep-ultraviolet nonlinear optical crystal materials: Research progress and challenges6(C3N2H5)B3O3F2(OH)2: Realizing Large Birefringence via a Synergistic Effect between Anion F/OH‐Ratio Optimization and Cation Activation25MgPO2F3: An Ultraviolet Nonlinear Optical System with an Extremely Short Phase-Matching Wavelength Achieved by Introducing Dual-Type Fluorine via Structure Prediction1Anion ratio-directed design of CaB 4 O 5 F 4 and CaB 6 O 8 F 4 : [BO 3 ]/[BO 2 F 2 ] hybridization tailoring deep-ultraviolet nonlinear optical performance2Highly Polarizable Phosphorus‐Centered Tetrahedra and π‐Conjugated Carbon‐Centered Triangular Moieties Inducing Large Anisotropy and Short‐Wavelength Phase‐Matching23K4CuO2Cl2: A new alkali metal copper oxyhalide via aqueous solution processes0Na3RE(PO4)2 with a Glaserite-Like Structure: The Effect of Cation on Structural Evolution2The Layered Structure–Induced Enhanced Birefringence of LiMgPO 4 : A First‐Principles Investigation1Novel [BO 2 ] superhalogen module-enabled deep-ultraviolet nonlinear optical material: rational design for tailored birefringence and phase matching0Investigation of structure–luminescence relationship in Nd3+-doped Y2(Mg,Ca)3(SiO4)3 single crystals for 1.0-1.15 μm broadband emissions0Functional Unit Design of Deep‐UV NLO Crystals With Short Phase‐Matching and Large SHG Response22Ba 5 Zn 4 (B 3 O 6 ) 2 (B 12 O 24 ): A Borate with Edge-Sharing [BO 4 ] Tetrahedral Connection by Introducing Zn into β-BaB 2 O 42Cation‐Dominated Second‐Order Nonlinear Optical Response Enabled by π‐Conjugated Guanidinium Derivatives5Cation‐Dominated Second‐Order Nonlinear Optical Response Enabled by π‐Conjugated Guanidinium Derivatives0Minimizing Oscillator Strength: A Strategy for Engineering Deep-Ultraviolet Nonlinear Optical Crystals with Optimized Refractive-Index Dispersion0Toward the vacuum-ultraviolet frontier in nonlinear optical frequency conversion: phase-matching mechanisms across dimensions and architectures2Prediction of deep-ultraviolet nonlinear optical material in borosilicate system: a case of RbSiB3O70Unlocking Hidden Potential via Reprogrammed Mineral Structures: How Anionic Transformation Achieves Ultraviolet Nonlinear Optical Performance0

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  1. A 2 Bi 2 (SO 4 ) 2 Cl 4 (A = NH 4 , K, Rb): achieving a subtle balance of the large second harmonic generation effect and sufficient birefringence in sulfate nonlinear optical materials

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  2. Ba 3 Ca 4 (BO 3 ) 3 (SiO 4 )Cl: a new non-centrosymmetric complex alkaline-earth metal borosilicate chloride with a deep-ultraviolet cut-off edge

    Inorganic Chemistry Frontiers · 2019-01-01

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  3. Influence of Bi content on linear and nonlinear optical properties of As40Se60-xBix chalcogenide thin films

    Current Applied Physics · 2019-05-11

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  4. Determination of the structural, morphological and optical properties of graphene doped SnO thin films deposited by using thermionic vacuum arc technique

    Physica B Condensed Matter · 2019-05-22

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  5. Highly Polarizable Hg2+ Induced a Strong Second Harmonic Generation Signal and Large Birefringence in LiHgPO4

    Journal of the American Chemical Society · 2019-06-16

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  6. Research and Development of Zincoborates: Crystal Growth, Structural Chemistry and Physicochemical Properties

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  7. Cation Modulation on the Crystal Structure and Band Gap of Fluorooxoborates A3B3O3F6 (A = Alkali and Mixed Alkali Metal)

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  8. Noncentrosymmetric Sulfide Oxide MZnSO (M = Ca or Sr) with Strongly Polar Structure as Novel Nonlinear Crystals

    The Journal of Physical Chemistry C · 2019-10-18

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  9. A three-dimensional noncentrosymmetric zinc-4,4′,4′'-nitrilotribenzoate structure exhibiting second-harmonic generation responses

    Inorganic Chemistry Communications · 2019-11-07

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  10. Dielectric, piezoelectric and nonlinear optical properties of polar iodate BiO(IO3) from first-principles studies

    Journal of Solid State Chemistry · 2019-11-09

    Jing Zhang, Xiaohan Du, San-Huang Ke, Bin Xu, Guohui Zheng, Derwyn A. Rowlands, K.L. Yao

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  11. Data filtering method for correlated X-ray scattering (CXS)

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  12. Transformation of Optical Anisotropy Origins in Perovskite-Related Materials: A First-Principles Study

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  13. Specific features of refractive, piezo-optic and nonlinear optical dispersions of β-LiNH4SO4 single crystals

    Physica B Condensed Matter · 2019-12-04

    M. Ya. Rudysh, V. Yo. Stadnyk, P. А. Shchepanskyi, R. S. Brezvin, Jarosław Jedryka, Ivan V. Kityk

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  14. (NH4)Bi2(IO3)2F5: An Unusual Ammonium‐Containing Metal Iodate Fluoride Showing Strong Second Harmonic Generation Response and Thermochromic Behavior

    Angewandte Chemie International Edition · 2019-12-09

    Huixin Fan, Chensheng Lin, Kaichuang Chen, Guang Peng, Bingxuan Li, Ge Zhang, Xifa Long, Ning Ye

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  15. (NH4)Bi2(IO3)2F5: An Unusual Ammonium‐Containing Metal Iodate Fluoride Showing Strong Second Harmonic Generation Response and Thermochromic Behavior

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    Huixin Fan, Chensheng Lin, Kaichuang Chen, Guang Peng, Bingxuan Li, Ge Zhang, Xifa Long, Ning Ye

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

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  17. Alkaline earth metal decorated phosphide nanoclusters for potential applications as high performance NLO materials; A first principle study

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  18. Cesium immobilization by K-struvite crystal in aqueous solution: Ab initio calculations and experiments

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  19. (NH 4 ) 3 [B(OH) 3 ] 2 (COOH) 3 : a graphite-like UV nonlinear optical material with a large birefringence via structural optimization

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  20. A study of composition effects on the bandgaps in a series of new alkali metal aluminum/gallium iodates

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  21. Fluorooxoborate layers: second harmonic generation and Raman spectra anisotropy

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  22. Hexagonal tungsten oxides with large bandgaps synthesized by a chemical substitution method

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  23. Large optical polarizability causing positive effects on the birefringence of planar-triangular BO 3 groups in ternary borates

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  24. Novel ultraviolet (UV) nonlinear optical (NLO) materials discovered by chemical substitution-oriented design

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  25. Prediction of ternary fluorooxoborates with coplanar triangular units [BO x F 3−x ] x− from first-principles

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  26. Superhalogen doping: a new and effective approach to design materials with excellent static and dynamic NLO responses

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

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  28. The functionality of tetrahedral units in fluoroxoiodates: fluorine-modulating effects in iodates with lone pair electrons

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  29. A promising guanidinium based metal-organic single crystal for optical power limiting applications

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  30. A Promising Fluorooxoborate Framework with Flexibile Capability for Diverse Cations to Enhance the Second Harmonic Generation

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  31. Noncentrosymmetric Fluorooxoborates A10B13O15F19 (A = K and Rb) with Unexpected [B10O12F13]7– Units and Deep-Ultraviolet Cutoff Edges

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  32. Alignment of Polar Moieties Leading to Strong Second Harmonic Response in KCsMoP2O9

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  33. Enhanced nonlinear optical functionality in birefringence and refractive index dispersion of the deep-ultraviolet fluorooxoborates

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  34. Theoretical and Conceptual Framework to Design Efficient Dye-Sensitized Solar Cells (DSSCs): Molecular Engineering by DFT Method

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  35. Volume Modulation of Nonlinear Optical Properties by Cation Substitution

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  36. Syntheses, characterization and calculations of LimAnM6O15 (A=Rb, Cs; M=Si, Ge; m+n=6)

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  37. The second-order NLO property of a photoswitchable heteroditpioc ion-pair receptor based on 2-pyridyl acylhydrazone linking with 2,6-pyridine bisamide: The impacts of metal cations and anions

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  38. Structure-property survey and computer-assisted screening of mid-infrared nonlinear optical chalcohalides

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  39. Electronic and optical properties of mercury-containing borate

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  40. Zn3B7O13Cl: A New Deep-Ultraviolet Transparency Nonlinear Optical Crystal with Boracite Structure

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  41. Cs3B3O3F6 with a Deep-Ultraviolet Cutoff Edge and a Suitable Birefringence as the Potential Zero-Order Waveplate Material

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  42. Finding Optimal Mid-Infrared Nonlinear Optical Materials in Germanates by First-Principles High-Throughput Screening and Experimental Verification

    ACS Applied Materials & Interfaces · 2020-09-14

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  43. Hierarchical Contribution of Anions to Second Harmonic Generation in A2HgI4 (A = Na, Ag, Cu) Regulated Dramatically by Metal Cations

    Crystal Growth & Design · 2020-09-16

    Le Gao, Tinghao Tong, Kewang Zhang, Jun Zhang

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  44. The nonlinear optics property of heterodinuclear (Li and Na) sexipyridine helix: A density functional theory study

    International Journal of Quantum Chemistry · 2020-09-25

    Fengyi Zhang, Hong‐Liang Xu, Zhong‐Min Su

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  45. Chalcophosphates: A Treasure House of Infrared Nonlinear Optical Materials

    Crystal Growth & Design · 2020-10-23

    Zhuang Li, Jiyong Yao, Yicheng Wu

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  46. Role of Fluorooxo-Functional Units in Symmetry Breaking and Second Harmonic Generation Response Contribution in Fluorooxoborate Nonlinear Optical Crystals

    Crystal Growth & Design · 2020-10-29

    Fuming Li, Shilie Pan, Zhihua Yang

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  47. Structural, thermal and electro-optical properties of guanidine based Metal-Organic Framework (MOF)

    Chinese Journal of Physics · 2020-11-05

    V. Siva, Abdul samad Shameem, A. Murugan, S. Athimoolam, G. Vinitha, S. Asath Bahadur

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  48. AgBi(SO 4 )(IO 3 ) 2 : aliovalent substitution induces structure dimensional upgrade and second harmonic generation enhancement

    Chemical Communications · 2021-01-01

    Hongming Liu, Qingchen Wu, Lili Liu, Zheshuai Lin, P. Shiv Halasyamani, Xingguo Chen, Jingui Qin

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  49. Computationally assisted multistage design and prediction driving the discovery of deep-ultraviolet nonlinear optical materials

    Materials Chemistry Frontiers · 2021-01-01

    Zhihua Yang, Shilie Pan

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  50. Rb3In(SO4)3: a defluorinated mixed main-group metal sulfate for ultraviolet transparent nonlinear optical materials with a large optical band gap

    Journal of Materials Chemistry C · 2021-01-01

    Qinke Xu, Xingxing Jiang, Chao Wu, Lin Lin, Zhipeng Huang, Zheshuai Lin, Mark Graeme Humphrey, Chi Zhang

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