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RESEARCH PAPER · Chemistry of Materials · 2014

Microscopic Origins of Optical Second Harmonic Generation in Noncentrosymmetric–Nonpolar Materials

Antonio Cammarata, Weiguo Zhang, P. Shiv Halasyamani, James M. Rondinelli

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Microscopic Origins of Optical Second Harmonic Generation in Noncentrosymmetric–Nonpolar MaterialsOriginal(3 + 1)-Dimensional commensurately modulated structure and photoluminescence properties of diborate KSbOB 2 O 513Defect chemistry and lithium transport in Li 3 OCl anti-perovskite superionic conductors141Electro-vibrational coupling effects on “intrinsic friction” in transition metal dichalcogenides19Predicting and Designing Optical Properties of Inorganic Materials71Pb2Ba3(BO3)3Cl: A Material with Large SHG Enhancement Activated by Pb-Chelated BO3 Groups279RbMgCO3F: A New Beryllium-Free Deep-Ultraviolet Nonlinear Optical Material341Top-seeded solution crystal growth of noncentrosymmetric and polar Zn2TeMoO7 (ZTM)32The mechanism for the nonlinear optical properties in La9Na3B8O27, La2Na3B3O9and La2CaB10O19:ab initiostudies13Bidenticity-Enhanced Second Harmonic Generation from Pb Chelation in Pb3Mg3TeP2O14169A first-principles study of the diffusion coefficients of alloying elements in dilute α-Ti alloys71Layering effects on low frequency modes in n-layered MX 2 transition metal dichalcogenides24Microscopic interactions governing phase matchability in nonlinear optical materials6Structure of cobalt protoporphyrin chloride and its dimer, observation and DFT modeling8The mechanism of large second harmonic generation enhancement activated by Zn 2+ substitution35A2+ Cation Control of Chiral Domain Formation in A(TiO)Cu4(PO4)4 (A = Ba, Sr)35Observing the interplay between surface and bulk optical nonlinearities in thin van der Waals crystals53LiSc(SeO3)2·xH2O (0 ≤ x ≤ 1): New Selenites Revealing Water Molecule-Driven Extremely High Temperature Single-Crystal-to-Single-Crystal Transformations16Cd3(MoO4)(TeO3)2: A Polar 3D Compound Containing d10–d0 SCALP-Effect Cations85Morphology dependent two photon absorption in plasmonic structures and plasmonic–organic hybrids8Mixed-Metal Carbonate Fluorides as Deep-Ultraviolet Nonlinear Optical Materials259A promising lead-free fluoride carbonate SHG material designed from a theoretical perspective16The structural diversity of halogen-centered secondary building units: two new mixed-metal borate halides with deep-ultraviolet cut-off edges16M4Mg4(P2O7)3 (M = K, Rb): Structural Engineering of Pyrophosphates for Nonlinear Optical Applications238Ultrafast Photoinduced Electric-Polarization Switching in a Hydrogen-Bonded Ferroelectric Crystal39ABi2(IO3)2F5 (A=K, Rb, and Cs): A Combination of Halide and Oxide Anionic Units To Create a Large Second‐Harmonic Generation Response with a Wide Bandgap140ABi2(IO3)2F5 (A=K, Rb, and Cs): A Combination of Halide and Oxide Anionic Units To Create a Large Second‐Harmonic Generation Response with a Wide Bandgap36The Next‐Generation of Nonlinear Optical Materials: Rb3Ba3Li2Al4B6O20F—Synthesis, Characterization, and Crystal Growth87NH 4 B 11 O 16 (OH) 2 : a new ammonium borate with wavy-shaped polycyclic 2∞[B 11 O 16 (OH) 2 ] layers27Pb 3 (SeO 3 )Br 4 : a new nonlinear optical material with enhanced SHG response designed via an ion-substitution strategy36The Large Second‐Harmonic Generation of LiCs2PO4 is caused by the Metal‐Cation‐Centered Groups107The Large Second‐Harmonic Generation of LiCs2PO4 is caused by the Metal‐Cation‐Centered Groups23Li6M(SeO3)4 (M = Co, Ni, and Cd) and Li2Zn(SeO3)2: Selenites with Late Transition-Metal Cations32A -cation control of magnetoelectric quadrupole order in A ( TiO ) Cu 4 ( PO 4 ) 4 ( A = Ba , Sr , and Pb )30Beryllium-Free Nonlinear-Optical Crystals A 3 Ba 3 Li 2 Ga 4 B 6 O 20 F (A = K and Rb): Members of the Sr 2 Be 2 (BO 3 ) 2 O Family with a Strong Covalent Connection between the ∞ 2 [Li 2 Ga 4 B 6 O 20 F] 9– Double Layers27The relationship between covalent bonds and the optical response in a nonpolar family ATeMoO 6 (A=Mg, Zn, Cd): A Berry-phase investigation14Controlled Growth of Layered Acentric CdTeMoO6 Single Crystals with Linear and Nonlinear Optical Properties50Module-Guided Design Scheme for Deep-Ultraviolet Nonlinear Optical Materials195Function of Tetrahedral ZnS3O Building Blocks in the Formation of SrZn2S2O: A Phase Matchable Polar Oxysulfide with a Large Second Harmonic Generation Response83PbCdF(SeO 3 )(NO 3 ): A Nonlinear Optical Material Produced by Synergistic Effect of Four Functional Units52Open‐Shell Characters, Aromaticities and Third‐Order Nonlinear Optical Properties of Carbon Nanobelts Composed of Five‐ and Six‐Membered Rings8Linear and nonlinear optical probe of the ferroelectric-like phase transition in a polar metal, LiOsO335Na4Yb(CO3)3F: A New UV Nonlinear Optical Material with a Large Second Harmonic Generation Response8Interrelationship «Composition - Structure - Property» for Acentric Selenite Crystals0Investigations into anisotropic properties of the nonlinear optical material CdTeMoO6 with quasi-two-dimensional structure16Adjustable optical nonlinearity in d 10 cations containing chalcogenides via dp hybridization interaction13Lone pair effects on ternary infrared nonlinear optical materials19The fourth ferroic order: Current status on ferrotoroidic materials51Crystallographic Investigations into the Polar Polymorphism of BaTeW2O9: Phase Transformation, Controlled Crystallization, and Linear and Nonlinear Optical Properties26NaPN2 : Deep-ultraviolet nonlinear optical material with unprecedented strong second-harmonic generation coefficient15Atomic-scale design of friction and energy dissipation32Shedding Light on the Intrinsic Characteristics of 3D Distorted Fluorite-Type Zirconium Tellurite Single Crystals12Large second-harmonic generation and linear electro-optic effect in trigonal selenium and tellurium50Histidinium‐Driven Chirality Control of Self‐Assembled Hybrid Molybdenum Oxyfluorides24First-principles investigation of the ferroelectric, piezoelectric and nonlinear optical properties of LiNbO3-type ZnTiO328Second harmonic generation responses of KH 2 PO 4 : importance of K and breaking down of Kleinman symmetry49Strain dependence of second harmonic generation in transition metal dichalcogenide monolayers and the fine structure of the C exciton39Microwave dielectric properties and chemical compatibility with alumina electrode of two novel ultra-low temperature firing ATeMoO6 (A = Mg, Zn) ceramics47Significant second-harmonic generation and bulk photovoltaic effect in trigonal selenium and tellurium chains10Strong bulk photovoltaic effect and second-harmonic generation in two-dimensional selenium and tellurium25A3A′3Zn6Te4O24 (A = Na, A′ = Rare Earth) Garnets: A-Site Ordered Noncentrosymmetric Structure, Photoluminescence, and Na-Ion Conductivity10Synthesis and nonlinear optical properties of 4-phenylethylene derivatives based on a large π conjugated structure3Cd4InO(BO3)3: A New Nonlinear Optical Crystal Exhibiting Strong Second Harmonic Generation Effect and Moderate Birefringence2Strong Nonlinearity Induced by Coaxial Alignment of Polar Chain and Dense [BO3] Units in CaZn2(BO3)212Strong Nonlinearity Induced by Coaxial Alignment of Polar Chain and Dense [BO3] Units in CaZn2(BO3)2212Orbital projection technique to explore the materials genomes of optical susceptibilities5Nonlinear Optical Properties of Pyrene Derivatives Based on a Donor–Acceptor Structure and Its Polyurethane Composites19Deep Ultraviolet-Transparent Materials with Strong Second-Harmonic Response50LiNa5Mo9O30 (LNM) crystal for nonlinear optical frequency conversion6Investigations of the structural, magnetic, mechanical, electronic and ferroelectric properties of Mn2MnWO6 double corundum oxide8From AgTeO 2 F and Ag 2 (TeO 2 F 2 ) to Ag 3 F 3 (TeF 6 )(TeO 2 ) 12 : the first silver tellurite oxyfluorides with linear and nonlinear optical properties26Nonlinear optical, optical limiting and structural properties of tetrastyryl derivatives with pyrene and bithiophene7Unveiling the Superior Optical Properties of Novel Melamine‐Based Nonlinear Optical Material with Strong Second‐Harmonic Generation and Giant Optical Anisotropy74Theoretical Investigation of Structural, Electronic and Optical Properties of Cs3MoO4(HCO3) with NLO Active Functional Units2Large second-harmonic generation and linear electro-optic effect in the bulk kagome lattice compound Nb3MX7 ( M=Se,S,Te ; X=I,Br )5Polymorphism and White Light Emission of 1‐Bromo‐3,5,7‐triphenyladamantane Compared with 1,3,5,7‐Tetraphenyladamantane2Foreseeing the Future of Noncentrosymmetric Oxides: An Interview with Kenneth Poeppelmeier for Chemistry of Materials’ 1k Club0Unveiling Stability Factors in Sn(II)-Containing Oxides: Discovery of a Polar Tin Titanate and Photocatalytic Activity for Overall Water Splitting7Theoretical insight on structure, electronic, and optical properties of two d 0–d 10 electron transition-metal oxyhalides SHG materials2Constructing Ultraviolet Nonlinear Optical Crystals with Superior Thermal Stability Based on Organic π-Conjugated [HCOO] Groups6GLASS FORMATION AND PHASE TRANSFORMATIONS IN THE TeO2–ZnO–MoO3 SYSTEM0Giant second harmonic generation in two-dimensional tellurene with synthesis and thickness engineering3Structural and magnetic properties of CoTeMo O 62Glass Formation and Phase Transformations in the TeO2–ZnO–MoO3 System0Hydrothermal Synthesis and Characterization of the Melamine‐Based Second‐Harmonic Generation Material HgCl2(C3N6H6)0A Van der Waals Material Exhibiting Room Temperature Broken Inversion Symmetry with Ferroelectricity1Regulating second harmonic generation of telluromolybdate materials by atomic substitution0Origin of Large Second-Harmonic Generation in Nonpolar Molybdenum Tellurite Compounds0

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  1. (3 + 1)-Dimensional commensurately modulated structure and photoluminescence properties of diborate KSbOB 2 O 5

    Dalton Transactions · 2015-01-01

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  2. Defect chemistry and lithium transport in Li 3 OCl anti-perovskite superionic conductors

    Physical Chemistry Chemical Physics · 2015-01-01

    Ziheng Lu, Chi Chen, Zarah Medina Baiyee, Xin Chen, Chunming Niu, Francesco Ciucci

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  3. Electro-vibrational coupling effects on “intrinsic friction” in transition metal dichalcogenides

    RSC Advances · 2015-01-01

    Antonio Cammarata, Tomáš Polcar

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  4. Predicting and Designing Optical Properties of Inorganic Materials

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  5. Pb2Ba3(BO3)3Cl: A Material with Large SHG Enhancement Activated by Pb-Chelated BO3 Groups

    Journal of the American Chemical Society · 2015-07-06

    Xiaoyu Dong, Qun Jing, Yunjing Shi, Zhihua Yang, Shilie Pan, Kenneth Reinhard Poeppelmeier, Joshua Young, James M. Rondinelli

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  6. RbMgCO3F: A New Beryllium-Free Deep-Ultraviolet Nonlinear Optical Material

    Journal of the American Chemical Society · 2015-08-10

    T. Thao Tran, Jiangang He, James M. Rondinelli, P. Shiv Halasyamani

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  7. Top-seeded solution crystal growth of noncentrosymmetric and polar Zn2TeMoO7 (ZTM)

    Journal of Solid State Chemistry · 2015-08-31

    Weiguo Zhang, P. Shiv Halasyamani

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  8. The mechanism for the nonlinear optical properties in La9Na3B8O27, La2Na3B3O9and La2CaB10O19:ab initiostudies

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    Jia Zhang, Lei Kang, Tse-Hsing Lin, Xingxing Jiang, Pifu Gong, Ming‐Hsien Lee, Zheshuai Lin

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  9. Bidenticity-Enhanced Second Harmonic Generation from Pb Chelation in Pb3Mg3TeP2O14

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  10. A first-principles study of the diffusion coefficients of alloying elements in dilute α-Ti alloys

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  11. Layering effects on low frequency modes in n-layered MX 2 transition metal dichalcogenides

    Physical Chemistry Chemical Physics · 2016-01-01

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  12. Microscopic interactions governing phase matchability in nonlinear optical materials

    Journal of Materials Chemistry C · 2016-01-01

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  13. Structure of cobalt protoporphyrin chloride and its dimer, observation and DFT modeling

    Physical Chemistry Chemical Physics · 2016-01-01

    Aurélien de la Lande, Minh‐Huong Ha‐Thi, Shufeng Chen, B. Soep, Niloufar Shafizadeh

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  14. The mechanism of large second harmonic generation enhancement activated by Zn 2+ substitution

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  15. A2+ Cation Control of Chiral Domain Formation in A(TiO)Cu4(PO4)4 (A = Ba, Sr)

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  16. Observing the interplay between surface and bulk optical nonlinearities in thin van der Waals crystals

    Scientific Reports · 2016-03-03

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  17. LiSc(SeO3)2·xH2O (0 ≤ x ≤ 1): New Selenites Revealing Water Molecule-Driven Extremely High Temperature Single-Crystal-to-Single-Crystal Transformations

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  18. Cd3(MoO4)(TeO3)2: A Polar 3D Compound Containing d10–d0 SCALP-Effect Cations

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  19. Morphology dependent two photon absorption in plasmonic structures and plasmonic–organic hybrids

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  20. Mixed-Metal Carbonate Fluorides as Deep-Ultraviolet Nonlinear Optical Materials

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  21. A promising lead-free fluoride carbonate SHG material designed from a theoretical perspective

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  22. The structural diversity of halogen-centered secondary building units: two new mixed-metal borate halides with deep-ultraviolet cut-off edges

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  23. M4Mg4(P2O7)3 (M = K, Rb): Structural Engineering of Pyrophosphates for Nonlinear Optical Applications

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  24. Ultrafast Photoinduced Electric-Polarization Switching in a Hydrogen-Bonded Ferroelectric Crystal

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  25. ABi2(IO3)2F5 (A=K, Rb, and Cs): A Combination of Halide and Oxide Anionic Units To Create a Large Second‐Harmonic Generation Response with a Wide Bandgap

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  26. ABi2(IO3)2F5 (A=K, Rb, and Cs): A Combination of Halide and Oxide Anionic Units To Create a Large Second‐Harmonic Generation Response with a Wide Bandgap

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  27. The Next‐Generation of Nonlinear Optical Materials: Rb3Ba3Li2Al4B6O20F—Synthesis, Characterization, and Crystal Growth

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  28. NH 4 B 11 O 16 (OH) 2 : a new ammonium borate with wavy-shaped polycyclic 2∞[B 11 O 16 (OH) 2 ] layers

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  29. Pb 3 (SeO 3 )Br 4 : a new nonlinear optical material with enhanced SHG response designed via an ion-substitution strategy

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  30. The Large Second‐Harmonic Generation of LiCs2PO4 is caused by the Metal‐Cation‐Centered Groups

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  31. The Large Second‐Harmonic Generation of LiCs2PO4 is caused by the Metal‐Cation‐Centered Groups

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  32. Li6M(SeO3)4 (M = Co, Ni, and Cd) and Li2Zn(SeO3)2: Selenites with Late Transition-Metal Cations

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  33. A -cation control of magnetoelectric quadrupole order in A ( TiO ) Cu 4 ( PO 4 ) 4 ( A = Ba , Sr , and Pb )

    Physical review. B./Physical review. B · 2018-04-18

    Kazuhiro Kimura, Masayuki Toyoda, P. Babkevich, Kunihiko Yamauchi, M. Sera, Vivian Nassif, Henrik Moodysson Rønnow, T. Kimura

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  34. Beryllium-Free Nonlinear-Optical Crystals A 3 Ba 3 Li 2 Ga 4 B 6 O 20 F (A = K and Rb): Members of the Sr 2 Be 2 (BO 3 ) 2 O Family with a Strong Covalent Connection between the ∞ 2 [Li 2 Ga 4 B 6 O 20 F] 9– Double Layers

    Inorganic Chemistry · 2018-04-20

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  35. The relationship between covalent bonds and the optical response in a nonpolar family ATeMoO 6 (A=Mg, Zn, Cd): A Berry-phase investigation

    Journal of Solid State Chemistry · 2018-04-26

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  36. Controlled Growth of Layered Acentric CdTeMoO6 Single Crystals with Linear and Nonlinear Optical Properties

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  37. Module-Guided Design Scheme for Deep-Ultraviolet Nonlinear Optical Materials

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  38. Function of Tetrahedral ZnS3O Building Blocks in the Formation of SrZn2S2O: A Phase Matchable Polar Oxysulfide with a Large Second Harmonic Generation Response

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  39. PbCdF(SeO 3 )(NO 3 ): A Nonlinear Optical Material Produced by Synergistic Effect of Four Functional Units

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  40. Open‐Shell Characters, Aromaticities and Third‐Order Nonlinear Optical Properties of Carbon Nanobelts Composed of Five‐ and Six‐Membered Rings

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  41. Linear and nonlinear optical probe of the ferroelectric-like phase transition in a polar metal, LiOsO3

    Applied Physics Letters · 2018-09-17

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  42. Na4Yb(CO3)3F: A New UV Nonlinear Optical Material with a Large Second Harmonic Generation Response

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  43. Interrelationship «Composition - Structure - Property» for Acentric Selenite Crystals

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  44. Investigations into anisotropic properties of the nonlinear optical material CdTeMoO6 with quasi-two-dimensional structure

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  45. Adjustable optical nonlinearity in d 10 cations containing chalcogenides via dp hybridization interaction

    Dalton Transactions · 2019-01-01

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  46. Lone pair effects on ternary infrared nonlinear optical materials

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  47. The fourth ferroic order: Current status on ferrotoroidic materials

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  48. Crystallographic Investigations into the Polar Polymorphism of BaTeW2O9: Phase Transformation, Controlled Crystallization, and Linear and Nonlinear Optical Properties

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  49. NaPN2 : Deep-ultraviolet nonlinear optical material with unprecedented strong second-harmonic generation coefficient

    Physical Review Materials · 2019-02-19

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  50. Atomic-scale design of friction and energy dissipation

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