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RESEARCH PAPER · Journal of Materials Chemistry C · 2013

The role of dipole moment in determining the nonlinear optical behavior of materials: ab initio studies on quaternary molybdenum tellurite crystals

Xingxing Jiang, Sangen Zhao, Zheshuai Lin, Junhua Luo, Paul D. Bristowe, Xiangguo Guan, Chuangtian Chen

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The role of dipole moment in determining the nonlinear optical behavior of materials: ab initio studies on quaternary molybdenum tellurite crystalsOriginalIso-structural phase transition in tetramethylammonium nickel(II) nitrite [(CH3)4N][Ni(NO2)3]21Deep-Ultraviolet Transparent Phosphates RbBa 2 (PO 3 ) 5 and Rb 2 Ba 3 (P 2 O 7 ) 2 Show Nonlinear Optical Activity from Condensation of [PO 4 ] 3– Units354Growth and characterization of nonlinear optical telluromolybdate CoTeMoO 6 single crystals17Microscopic Origins of Optical Second Harmonic Generation in Noncentrosymmetric–Nonpolar Materials87Development of nonlinear optical materials promoted by density functional theory simulations32Isoxazolone-based single crystals with large second harmonic generation effect19Second Harmonic Generation Response Optimized at Various Optical Wavelength Ranges through a Series of Cubic Chalcogenides Ba6Ag2.67+4δSn4.33−δS16–xSex41Strong IR NLO Material Ba4MGa4Se10Cl2: Highly Improved Laser Damage Threshold via Dual Ion Substitution Synergy97Pb2Ba3(BO3)3Cl: A Material with Large SHG Enhancement Activated by Pb-Chelated BO3 Groups279Optimized growth and electro-elastic properties of centimeter-sized piezoelectric crystals of Na 2 TeW 2 O 912The mechanism of large second harmonic generation enhancement activated by Zn 2+ substitution35Lattice dynamics and high-pressure Raman scattering studies of CoTeMoO6 crystal8“All-Three-in-One”: A New Bismuth–Tellurium–Borate Bi3TeBO9 Exhibiting Strong Second Harmonic Generation Response223Tunable high-performance microwave absorption for manganese dioxides by one-step Co doping modification16A promising lead-free fluoride carbonate SHG material designed from a theoretical perspective16Tailored synthesis of nonlinear optical quaternary chalcohalides: Ba 4 Ge 3 S 9 Cl 2 , Ba 4 Si 3 Se 9 Cl 2 and Ba 4 Ge 3 Se 9 Cl 252Dielectric anomaly and relaxation natures in a Zn-Cr pillar−layered metal−organic framework with cages and channels5Pb@Pb8 Basket-like-Cluster-Based Lead Tellurate–Nitrate Kleinman-Forbidden Nonlinear-Optical Crystal: Pb9Te2O13(OH)(NO3)326Bacterial sensitivity and SOD behavior of N-pyrone glucosamine Schiff base Fe(III) complex: conjoint experimental-DFT evaluation19Structural characterizations, Hirshfeld surface analyses, and third-order nonlinear optical properties of two novel chalcone derivatives123First principle study of nonlinear optical crystals15Tailored fabrication of a prospective acousto–optic crystal TiTe 3 O 8 endowed with high performance26Pushing Nonlinear Optical Oxides into the Mid-Infrared Spectral Region Beyond 10 μm: Design, Synthesis, and Characterization of La3SnGa5O14145The Large Second‐Harmonic Generation of LiCs2PO4 is caused by the Metal‐Cation‐Centered Groups108The Large Second‐Harmonic Generation of LiCs2PO4 is caused by the Metal‐Cation‐Centered Groups23The relationship between covalent bonds and the optical response in a nonpolar family ATeMoO 6 (A=Mg, Zn, Cd): A Berry-phase investigation14Rational Design of the First Lead/Tin Fluorooxoborates MB2O3F2 (M = Pb, Sn), Containing Flexible Two-Dimensional [B6O12F6]∞ Single Layers with Widely Divergent Second Harmonic Generation Effects212Advantageous Units in Antimony Sulfides: Exploration and Design of Infrared Nonlinear Optical Materials95Throwing in a Monkey Wrench to Test and Determine Geared Motion in the Dynamics of a Crystalline One-Dimensional (1D) Columnar Rotor Array43NaPN2 : Deep-ultraviolet nonlinear optical material with unprecedented strong second-harmonic generation coefficient15Large second-harmonic generation and linear electro-optic effect in trigonal selenium and tellurium50Designing excellent mid-infrared nonlinear optical materials with fluorooxo-functional group of d0 transition metal oxyfluorides64An unprecedented planar π-conjugated [B 2 P 5 ] 5− group with ultra-large birefringence and nonlinearity: an ab initio study17Large optical polarizability causing positive effects on the birefringence of planar-triangular BO 3 groups in ternary borates18Second harmonic generation responses of KH 2 PO 4 : importance of K and breaking down of Kleinman symmetry49Key Factors Controlling the Large Second Harmonic Generation in Nonlinear Optical Materials37Data-driven prediction of diamond-like infrared nonlinear optical crystals with targeting performances28Non-linear Thermo-Optical Properties of MoS2 Nanoflakes by Means of the Z-Scan Technique16Spectroscopic (FT-IR and FT-Raman), quantum computational (DFT) and molecular docking studies on 2(E)-(4-N,N-dimethylaminobenzylidene)-5-methylcyclohexanone13K 2 ZnMoP 2 O 10 : a novel nonlinear optical molybdophosphate with a strong second harmonic generation response and moderate birefringence24Na 7 (IO 3 )(SO 4 ) 3 : the first noncentrosymmetric alkaline-metal iodate-sulfate with isolated [IO 3 ] and [SO 4 ] units28Significant 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 tellurium25BaYOBO3: A deep-ultraviolet rare-earth oxy-borate with a large second harmonic generation response45The application and development of the first principles calculation in nonlinear optical materials1Designing A New Infrared Nonlinear Optical Material, β‐BaGa 2 Se 4 Inspired by the Phase Transition of the BaB 2 O 4 (BBO) Crystal75Designing A New Infrared Nonlinear Optical Material, β‐BaGa2Se4 Inspired by the Phase Transition of the BaB2O4 (BBO) Crystal13Recent Development of Non-π-Conjugated Deep Ultraviolet Nonlinear Optical Materials106Achieving a strong second harmonic generation response and a wide band gap in a Hg-based material41The exploration of new infrared nonlinear optical crystals based on the polymorphism of BaGa 4 S 731Unprecedented boat-shaped [Mo 2 O 5 (IO 3 ) 4 ] 2− polyanions induced a strong second harmonic generation response32Sulfamide: A Promising Deep‐Ultraviolet Nonlinear Optical Crystal Assembled from Polar Covalent [SO2(NH2)2] Tetrahedra9Sulfamide: A Promising Deep‐Ultraviolet Nonlinear Optical Crystal Assembled from Polar Covalent [SO2(NH2)2] Tetrahedra84Sr3[SnOSe3][CO3]: A Heteroanionic Nonlinear Optical Material Containing Planar π‐conjugated [CO3] and Heteroleptic [SnOSe3] Anionic Groups78Sr3[SnOSe3][CO3]: A Heteroanionic Nonlinear Optical Material Containing Planar π‐conjugated [CO3] and Heteroleptic [SnOSe3] Anionic Groups7One-Side Capping in Two-Dimensional WO 3 -Type Materials Leading to Strong Second-Harmonic Response29A2BeS2O8 (A = NH4, K, Rb, Cs) Deep Ultraviolet Nonlinear Optical Crystals33Orbital projection technique to explore the materials genomes of optical susceptibilities5Single crystal, a lead-free hybrid organic-inorganic perovskite material: {[(C6H5)NH3]+}4.I.[BiI6]3-.H2O with optical and third-order nonlinear properties6Enhancements of Second Harmonic Generation and Birefringence in Traditional RbTiOPO4‐Type Crystals by Aliovalent Substitution of Ti Site1RE(OH) 2 NO 3 (RE = Tb, Dy, Ho, and Er): Synthesis and Nonlinear Optical Properties of Water-Resistant Lanthanide Hydroxide Nitrates15Oxidation-induced phase transformations of hybrid tin bromide single crystals enable the occurrence of second-harmonic generation14AeMg6Ga6S16 (Ae = Ca, Sr, Ba): The First Double Alkaline‐Earth Metal Chalcogenides with Excellent Performances29Na 7 (SeO 4 ) 3 (IO 3 ) and K 2 (SeO 4 )[IO 2 (OH)]: two new iodate-selenates with short-wave UV cutoff edge and large birefringence8Single crystal growth and phase transition mechanism of KCsMoP 2 O 9 with efficient second harmonic generation via the emerging additional periodic phase technology4Polar Phosphorus Chalcogenide Cage Molecules: Enhancement of Nonlinear Optical Properties in Adducts39Polar Phosphorus Chalcogenide Cage Molecules: Enhancement of Nonlinear Optical Properties in Adducts1Strong, anisotropic, layer-independent second harmonic generation in multilayer SnS film8Designing a Strong Second-Harmonic Generation Polar Iodate by the Structure-Directing Properties of the “Tumbler-like” [Zn(IO3)(I2O5(OH))] Polyanions20The second-order nonlinear optical properties of novel triazolo[3,4-b] [1, 3, 4] thiadiazole derivative chromophores using DFT calculations13Phosphates with Two Types of Isolated P–O Groups: Noncentrosymmetric Na 6 Sr 2 Bi 3 (PO 4 )(P 2 O 7 ) 4 and Centrosymmetric Cs 2 CaBi 2 (PO 4 ) 2 (P 2 O 7 )5Nonlinear Metal–Organic Framework Crystals for Efficient Multicolor Coherent Optical Emission39Giant Mid‐Infrared Second‐Harmonic Generation Response in a Densely‐Stacked Van Der Waals Transition‐Metal Oxychloride39Giant Mid‐Infrared Second‐Harmonic Generation Response in a Densely‐Stacked Van Der Waals Transition‐Metal Oxychloride8Synthesis of Non-centrosymmetric, Metastable Rare-Earth Oxysulfides by Anionic Redox Topochemistry8A 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 Gaps28Insight into a novel cobalt complex with promising electric energy stocker properties: A combined DFT and experimental study16Oxidation-Induced Dissolution Recrystallization Structural Transformation Strategy Enhanced Nonlinear Optical Effect of Hybrid Chiral Tin Bromide Single Crystals7Ga-based IR nonlinear optical materials: Synthesis, structures, and properties65Nonlinear Optical Phosphide CuInSi2P4: The Inaugural Member of Diamond-Like Family I–III–IV2–V4 Inspired by ZnGeP216A defect pyrochlore-like acentric cubic lead titanium-tellurate crystal exhibiting strong second harmonic generation activity and an extended transparent window4Optimized arrangement of non-π-conjugated PO 3 NH 3 units leads to enhanced ultraviolet optical nonlinearity in NaPO 3 NH 328Reticular chemistry-aided effective design of new second-order nonlinear optical selenites11Investigation of second-order NLO properties of novel 1,3,4-oxadiazole derivatives: a DFT study7LaMg6Ga6S16: a chemical stable divalent lanthanide chalcogenide70Designing Strong Polarity and High Configurational Entropy Flexible Units toward Excellent Ultraviolet Nonlinear Optical Materials42[Rb3BaCl][In8Se14]: Compressed chalcopyrite-type selenide achieved by polycationic substitution strategy toward excellent nonlinear optical property18Theoretically designed M@diaza[2.2.2]cryptand complexes: the role of non-covalent interactions in promoting NLO properties of organic electrides9Unveiling the influence of fluorine substitution on NLO and vibrational Properties: A computational exploration of N-(4-decylphenyl)-1-(4-(pentyloxy)phenyl)methanimine liquid crystal derivatives9Theoretical insight on structure, electronic, and optical properties of two d 0–d 10 electron transition-metal oxyhalides SHG materials2La3Ga5M0.5Sn0.5O14, (M = Ge, Si): Design and Synthesis of Two Langasite Nonlinear Optical Materials with Large Second Harmonic Generation and Birefringence Induced by Distorted (Sn/M)O6 Octahedra4Growth, spectroscopic, thermal and laser frequency doubling properties of CTGAS crystal2SbO(OH)2(IO3): The First Polar Sb5+‐Iodate with a Strong Second‐Harmonic Generation Response and a Wide Bandgap8Achieving strong optical nonlinearity and wide bandgap of pnictides via ionic motif–driven directed assembly of covalent groups40A novel chiral organic-inorganic metal halide, (C6H16N2)3Zn3Br12·2H2O: Synthesis, crystal structure, and characterization6Electron‐Lattice Synergistic Coordination for Boosting the Electro‐Optic Response of the Crystal4Flexibility index: a general descriptor of polarization ability in crystalline materials3Rational design of a series of non-centrosymmetric antiperovskite and double antiperovskite borate fluorides13Understanding the Role of Spacers in Modulating Nonlinear Optical Properties of Triphenylamine Derivative Chromophores: A Computational Approach0Designing infrared nonlinear optical crystals, Sr 2 MgSn 2 OS 6 and Sr 2 SnGa 2 OS 6 , with hybrid anionic frameworks via a double substitution strategy4Exploring Second-Order Nonlinear Optical Properties of 10-(3, 5-dinitrophenyl)-9-(4-nitrophenyl)-8, 9-dihydro-1H-pyreno [4, 5-d] imidazole Chromophore: Insights from a DFT Study1Crystal Growth of Quaternary Rare Earth Selenosilicates by Using the Flux-Assisted Boron Chalcogen Mixture Method: Investigation of Their Magnetic and Optical Properties10NbGa 2 S 4 (S 2 ): A Rare Linear [S 2 ] 2− Coordination to Niobium Resulting in Simultaneously Large SHG Effect and Giant Birefringence20NbGa 2 S 4 (S 2 ): A Rare Linear [S 2 ] 2− Coordination to Niobium Resulting in Simultaneously Large SHG Effect and Giant Birefringence6Achieving excellent nonlinear optical performance via “dimensionality elevation”-driven transformation from centrosymmetric to non-centrosymmetric structures1Cs2CdV2O6Br2: A Mid-Infrared Nonlinear Optical Vanadate Containing Both d0/d10 Transition Metal Cations and Bromine Anions5The Computational Study of Optoelectronic Properties of Perylene Diimide and Nucleotide Supramolecular Complex (GMP:PDI)7Rational Design of a Deep-Ultraviolet Nonlinear Optical Crystal25Breaking the Deep‐UV Transparency/Optical Nonlinearity Trade‐Off: Three‐Parameter Optimization in Oxyfluorides by Tailoring d 0 ‐Metal Incorporation10Breaking the Deep‐UV Transparency/Optical Nonlinearity Trade‐Off: Three‐Parameter Optimization in Oxyfluorides by Tailoring d 0 ‐Metal Incorporation4LnEuGa3OS6 (Ln = La, Pr, Nd): three dual rare earth metal-based oxychalcogenides with good IR nonlinear optical performances1Variability of a Non‐Centrosymmetric Tecto‐Borosulfate: Introduction of Various Molecular Cations into BiX[B(SO 4 ) 2 ] 4 (X = H 3 O + , NO 2 + , NH 4 + , NO + )5Shape‐Topology‐Driven Design of Deep Ultraviolet Nonlinear Optical Crystals: Engineering [CH 3 PO 3 ]–Metal‐Oxo Layered Frameworks for Enhanced SHG, DUV Transparency3LnMg 6 Ga 6 S 16 (Ln = Nd, Sm), two bifunctional optical materials exhibiting both nonlinear optical and photoluminescent properties0Solving the long-standing hygroscopicity and thermal stability issues of the nonlinear optical crystal α-LiIO 3 via homogeneous cation exchange0Origin of Large Second-Harmonic Generation in Nonpolar Molybdenum Tellurite Compounds0Design of a High-Performance Infrared Nonlinear Optical Crystal via a Multiple Flexible-Group Synergistic Polarization Strategy12Halogen‐Rich Design Strategy: Rational Synthesis of High‐Performance Tetrahedron‐Based Chalcohalides for Advanced Infrared Optical Materials2Halogen‐Rich Design Strategy: Rational Synthesis of High‐Performance Tetrahedron‐Based Chalcohalides for Advanced Infrared Optical Materials2BaM2Si7As12 (M = Ga, In): Arsenide infrared nonlinear optical crystals via an adding phase strategy0Achieving Excellent Nonlinear Optics in α ‑Ba 2 Ge 4 S 10 via Flux‑Induced Symmetry Breaking1Chiral Trigonal Pyramidal Germanium Halides for Enhanced Second Harmonic Generation0Chiral Trigonal Pyramidal Germanium Halides for Enhanced Second Harmonic Generation0

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  1. Iso-structural phase transition in tetramethylammonium nickel(II) nitrite [(CH3)4N][Ni(NO2)3]

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  2. Deep-Ultraviolet Transparent Phosphates RbBa 2 (PO 3 ) 5 and Rb 2 Ba 3 (P 2 O 7 ) 2 Show Nonlinear Optical Activity from Condensation of [PO 4 ] 3– Units

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  3. Growth and characterization of nonlinear optical telluromolybdate CoTeMoO 6 single crystals

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

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  7. Second Harmonic Generation Response Optimized at Various Optical Wavelength Ranges through a Series of Cubic Chalcogenides Ba6Ag2.67+4δSn4.33−δS16–xSex

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  8. Strong IR NLO Material Ba4MGa4Se10Cl2: Highly Improved Laser Damage Threshold via Dual Ion Substitution Synergy

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

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  10. Optimized growth and electro-elastic properties of centimeter-sized piezoelectric crystals of Na 2 TeW 2 O 9

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  14. Tunable high-performance microwave absorption for manganese dioxides by one-step Co doping modification

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  16. Tailored synthesis of nonlinear optical quaternary chalcohalides: Ba 4 Ge 3 S 9 Cl 2 , Ba 4 Si 3 Se 9 Cl 2 and Ba 4 Ge 3 Se 9 Cl 2

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

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  31. Large second-harmonic generation and linear electro-optic effect in trigonal selenium and tellurium

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  32. Designing excellent mid-infrared nonlinear optical materials with fluorooxo-functional group of d0 transition metal oxyfluorides

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  33. An unprecedented planar π-conjugated [B 2 P 5 ] 5− group with ultra-large birefringence and nonlinearity: an ab initio study

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

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  35. Second harmonic generation responses of KH 2 PO 4 : importance of K and breaking down of Kleinman symmetry

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  36. Key Factors Controlling the Large Second Harmonic Generation in Nonlinear Optical Materials

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

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  38. Non-linear Thermo-Optical Properties of MoS2 Nanoflakes by Means of the Z-Scan Technique

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  41. Na 7 (IO 3 )(SO 4 ) 3 : the first noncentrosymmetric alkaline-metal iodate-sulfate with isolated [IO 3 ] and [SO 4 ] units

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  42. Significant second-harmonic generation and bulk photovoltaic effect in trigonal selenium and tellurium chains

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  43. Strong bulk photovoltaic effect and second-harmonic generation in two-dimensional selenium and tellurium

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  44. BaYOBO3: A deep-ultraviolet rare-earth oxy-borate with a large second harmonic generation response

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  45. The application and development of the first principles calculation in nonlinear optical materials

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