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RESEARCH PAPER · Journal of Physics D Applied Physics · 2014

First-principles materials applications and design of nonlinear optical crystals

Zheshuai Lin, Xingxing Jiang, Lei Kang, Pifu Gong, Siyang Luo, Ming‐Hsien Lee

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First-principles materials applications and design of nonlinear optical crystalsOriginalOptical and magnetic properties of Ba 5 (BO 3 ) 3 F single crystals10Microscopic Origins of Optical Second Harmonic Generation in Noncentrosymmetric–Nonpolar Materials87Development of nonlinear optical materials promoted by density functional theory simulations32Synthesis, crystal growth, and second-order nonlinear optical properties of new configurationally locked polyene derivatives21Contribution of lone-pairs to birefringence affected by the Pb( ii ) coordination environment: a DFT investigation63Evidence of “new hot spots” from determining the nonlinear optical behavior of materials: mechanistic studies of the vanadium borate crystal, Na 3 VO 2 B 6 O 1116Tailored Synthesis of a Nonlinear Optical Phosphate with a Short Absorption Edge241Tailored Synthesis of a Nonlinear Optical Phosphate with a Short Absorption Edge60Predicting and Designing Optical Properties of Inorganic Materials71The lone-pairs enhanced birefringence and SHG response: A DFT investigation on M2B5O9Cl (M=Sr, Ba, and Pb)48Thermal and electrical studies on solution grown barium thiourea chloride single crystals4Electronic structure, magnetic and optical properties of the Ba7(BO3)4−F2+3 crystal7First-Principles Evaluation of the Alkali and/or Alkaline Earth Beryllium Borates in Deep Ultraviolet Nonlinear Optical Applications131Negative linear compressibility in a crystal of α-BiB3O635Metal Thiophosphates with Good Mid-infrared Nonlinear Optical Performances: A First-Principles Prediction and Analysis441First-Principles Design of a Deep-Ultraviolet Nonlinear-Optical Crystal from KBe2BO3F2 to NH4Be2BO3F2106Influence of original and simulated microscopic units on SHG response in semiorganic NLO materials9Pb 2 Bi 2 GaB 3 O 11 , a new congruent-melting galloborate containing two types of asymmetric cations with a moderate birefringence5The mechanism of the area negative thermal expansion in KBe2BO3F2 family crystals: A first-principles study10Effect of the [Ba 2 BO 3 F] ∞ Layer on the Band Gap: Synthesis, Characterization, and Theoretical Studies of BaZn 2 B 2 O 6 · n Ba 2 BO 3 F ( n = 0, 1, 2)21Boosting computational capabilities4Deep Ultraviolet Nonlinear Optical Materials644K5Ba10(BO3)8F: A New Potassium Barium Borate Fluoride with a Perovskite-Like Structure43Deep-Ultraviolet Transparent Cs 2 LiPO 4 Exhibits an Unprecedented Second Harmonic Generation160First-principles studies of the Optical anisotropy of R3 space group chalcogenides crystal AX2MQ60Predicting Global Minimum in Complex Beryllium Borate System for Deep-ultraviolet Functional Optical Applications29A review of recent theoretical studies in nonlinear crystals: towards the design of new materials19AZn2BO3X2(A = K, Rb, NH4; X = Cl, Br): New Members of KBBF Family Exhibiting Large SHG Response and the Enhancement of Layer Interaction by Modified Structures179Na2B6O9F2: A Fluoroborate with Short Cutoff Edge and Deep-Ultraviolet Birefringent Property Prepared by an Open High-Temperature Solution Method106Collaborative enhancement from Pb 2+ and F − in Pb 2 (NO 3 ) 2 (H 2 O)F 2 generates the largest second harmonic generation effect among nitrates91Lithium borate Li 3 B 5 O 8 (OH) 2 with large second harmonic generation and a high damage threshold in the deep-ultraviolet spectral range16Role of spin–orbit interaction on the nonlinear optical response of CsPbCO 3 F using DFT35Structure comparison and optical properties of Na 7 Mg 4.5 (P 2 O 7 ) 4 : a sodium magnesium phosphate with isolated P 2 O 7 units16Tailored 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 252The activity of lone pair contributing to SHG response in bismuth borates: a combination investigation from experiment and DFT calculation28Structural Modulation of Nitrate Group with Cations to Affect SHG Responses in RE(OH)2NO3 (RE = La, Y, and Gd): New Polar Materials with Large NLO Effect after Adjusting pH Values of Reaction Systems151M4Mg4(P2O7)3 (M = K, Rb): Structural Engineering of Pyrophosphates for Nonlinear Optical Applications238Electronic, bond order, linear optical properties of series of alkalimetal P-O-P linkage borophosphates11First-principles calculations and re-analysis of optical spectra and electron paramagnetic resonance parameters for Yb3+ in YAl3(BO3)4 crystal5First-Principles Assisted Prediction of the Nonlinear Optical Behavior of Mg3B7O13Cl Crystal6Structure and Optical Properties of K0.67Rb1.33Al2B2O7 Crystal3Spin-polarized Second Harmonic Generation from the Antiferromagnetic CaCoSO Single Crystal148CaCoSO diluted magnetic antiferromagnet semiconductor as efficient thermoelectric materials3Molecular Construction Using (C3N3O3)3– Anions: Analysis and Prospect for Inorganic Metal Cyanurates Nonlinear Optical Materials152Design and Synthesis of a Series of Novel Mixed Borate and Carbonate Halides21Novel borate CsZn2B3O7 single crystal with large efficient second harmonic generation in deep-ultraviolet spectral range43A New KBBF-Family Nonlinear Optical Material with Strong Interlayer Bonding51Hg-Based Infrared Nonlinear Optical Material KHg4Ga5Se12 Exhibits Good Phase-Matchability and Exceptional Second Harmonic Generation Response101Selective enhancement of optical nonlinearity in two-dimensional organic-inorganic lead iodide perovskites193Hybridized plasmons in graphene nanorings for extreme nonlinear optics35The Next‐Generation of Nonlinear Optical Materials: Rb3Ba3Li2Al4B6O20F—Synthesis, Characterization, and Crystal Growth88Absorption and Mid-IR SHG in Two-Dimensional Halogen and Hydrogen Saturated Silicene Series12A beryllium-free deep-UV nonlinear optical material CsNaMgP 2 O 7 with honeycomb-like topological layers53Design and synthesis of a nonlinear optical material BaAl 4 S 7 with a wide band gap inspired from SrB 4 O 764First principle study of nonlinear optical crystals15Pb 3 (SeO 3 )Br 4 : a new nonlinear optical material with enhanced SHG response designed via an ion-substitution strategy36A novel photocatalytic water splitting solar-to-hydrogen energy conversion: Non-centro-symmetric borate CsZn2B3O7 photocatalyst21Synthesis, crystal structure and characterizations of a new diphosphate Rb2CaP2O719Designing Two-Dimensional KBBF Family Second-Harmonic Generation Monolayers19Beryllium-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 Layers28The relationship between covalent bonds and the optical response in a nonpolar family ATeMoO 6 (A=Mg, Zn, Cd): A Berry-phase investigation14NH4Be2BO3F2 and γ‐Be2BO3F: Overcoming the Layering Habit in KBe2BO3F2 for the Next‐Generation Deep‐Ultraviolet Nonlinear Optical Materials281NH4Be2BO3F2 and γ‐Be2BO3F: Overcoming the Layering Habit in KBe2BO3F2 for the Next‐Generation Deep‐Ultraviolet Nonlinear Optical Materials68Two-Dimensional Deep-Ultraviolet Beryllium-Free KBe2BO3F2 Family Nonlinear-Optical Monolayer37Prediction and Characterization of NaGaS2, A High Thermal Conductivity Mid-Infrared Nonlinear Optical Material for High-Power Laser Frequency Conversion38The Anisotropic Thermal Expansion of Non-linear Optical Crystal BaAlBO3F2 Below Room Temperature1Two Novel Deep‐Ultraviolet Nonlinear Optical Crystals with Shorter Phase‐Matching Second Harmonic Generation than KBe2BO3F2: A First‐Principles Prediction20Structure and Optical Properties of the Li2In2GeSe6 Crystal13Fluorooxoborates: Ushering in a New Era of Deep Ultraviolet Nonlinear Optical Materials102The must-have and nice-to-have experimental and computational requirements for functional frequency doubling deep-UV crystals242Synthesis and Characterization of the First Tin Fluoride Borate Sn3[B3O7]F with Second Harmonic Generation Response28Removal of A-Site Alkali and Alkaline Earth Metal Cations in KBe2BO3F2-Type Layered Structures To Enhance the Deep-Ultraviolet Nonlinear Optical Capability47Phase transition in BaThO3 from Pbnm to Ibmm turn the fundamental energy band gap from indirect to direct10Synthesis, Structure, and Properties of the Non-Centrosymmeteric Compound LiNaRbB5O8(OH)23Recent advances and future perspectives on infrared nonlinear optical metal halides223Cyano-Based Materials with Giant Optical Anisotropy and Second Harmonic-Generation Effect24Pb 2 GaF 2 (SeO 3 ) 2 Cl: Band Engineering Strategy by Aliovalent Substitution for Enlarging Bandgap while Keeping Strong Second Harmonic Generation Response178Prediction of MCO [M = S, (Cl2B)3B] Systems with Giant Optical Birefringence and Nonlinearity in the Deep-Ultraviolet Region9A 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 materials98Ag 7 TaSe 6 : a new noncentrosymmetric selenide with fascinating “three in one” coordination modes and a strong second harmonic generation response13From centrosymmetric to noncentrosymmetric: cation-directed structural evolution in X 3 ZnB 5 O 10 (X = Na, K, Rb) and Cs 12 Zn 4 (B 5 O 10 ) 4 crystals26Lone pair effects on ternary infrared nonlinear optical materials19Metal-free perovskites for non linear optical materials70Two-dimensional nonlinear optical materials predicted by network visualization14Broadening Frontiers of Infrared Nonlinear Optical Materials with π-Conjugated Trigonal-Planar Groups67Artificial Second-Order Nonlinear Optics in a Centrosymmetric Optical Material BiVO4: Breaking the Prerequisite for Nonlinear Optical Materials11Li2CsB7O10(OH)4: A Deep-Ultraviolet Nonlinear-Optical Mixed-Alkaline Borate Constructed by Unusual Heptaborate Anions98ASbF3Cl (A = Rb, Cs): Structural Evolution from Centrosymmetry to Noncentrosymmetry16Lone‐Pair Enhanced Birefringence in an Alkaline‐Earth Metal Tin(II) Phosphate BaSn 2 (PO 4 ) 2130Growth, Structure, and Optical Properties of Nonlinear LiGa 0.55 In 0.45 Te 2 Single Crystals11Four new deep ultraviolet borates with isolated B12O24 groups: Synthesis, structure, and optical properties9Refractive Index Modulates Second-Harmonic Responses in RE 8 O(CO 3 ) 3 (OH) 15 X (RE = Y, Lu; X = Cl, Br): Rare-Earth Halide Carbonates as Ultraviolet Nonlinear Optical Materials37Two Deep Ultraviolet Hydrated Borate Crystals: Centrosymmetric LiRbB5O8(OH)·H2O and Non-Centrosymmetric K2B5O8(OH)·2H2O8KNa 4 B 2 P 3 O 13 : A Deep-Ultraviolet Transparent Borophosphate Exhibiting Second-Harmonic Generation Response26Poly(difluorophosphazene) as the First Deep‐Ultraviolet Nonlinear Optical Polymer: A First‐Principles Prediction35Poly(difluorophosphazene) as the First Deep‐Ultraviolet Nonlinear Optical Polymer: A First‐Principles Prediction14Synthesis, experimental and computational spectroscopic investigations of third-order nonlinear optical material ( E )- N ′-(benzo[ d ][1,3]dioxol-5-ylmethylene)benzohydrazide16Experiment and First-Principles Calculations of A2Mg2TeB2O10 (A = Pb, Ba): Influences of the Cosubstitution on the Structure Transformation and Optical Properties21Nitrate nonlinear optical crystals: A survey on structure-performance relationships146Noncentrosymmetric Sulfide Oxide MZnSO (M = Ca or Sr) with Strongly Polar Structure as Novel Nonlinear Crystals43First-Principles Design and Simulations Promote the Development of Nonlinear Optical Crystals299Gamma-ray attenuation properties of some NLO materials: potential use in dosimetry79The optical properties of the nonlinear crystal BaGa4Se738Transformation of Optical Anisotropy Origins in Perovskite-Related Materials: A First-Principles Study23An unprecedented planar π-conjugated [B 2 P 5 ] 5− group with ultra-large birefringence and nonlinearity: an ab initio study17K5(W3O9F4)(IO3): An Efficient Mid-Infrared Nonlinear Optical Compound with High Laser Damage Threshold114A new non-centrosymmetric Gd-based borate crystal Rb 7 SrGd 2 (B 5 O 10 ) 3 : growth, structure, and nonlinear optical and magnetic properties24Enhanced optical anisotropy via dimensional control in alkali-metal chalcogenides18Helix-constructed polar rare-earth iodate fluoride as a laser nonlinear optical multifunctional material25Inorganic planar π-conjugated groups in nonlinear optical crystals: review and outlook145K 2.64 Cs 0.36 SiF 7 : a new fluorosilicate with a trans -perovskite structure3Recent progress in selenite and tellurite based SHG materials32Strategies for designing two-dimensional nonlinear optical layers from KBBF and BBO crystals20Designing Sulfide Borate as a Novel Type of Second-Order Nonlinear-Optical Material91α-, β-Pb4B2O7 and α-, β-Pb4B6O13: Polymorphism drives changes in structure and performance15BaGeO3: A Mid-IR Transparent Crystal with Superstrong Raman Response10Designing a Deep-UV Nonlinear Optical Fluorooxosilicophosphate127Strong Second Harmonic Generation in a Tungsten Bronze Oxide by Enhancing Local Structural Distortion48Hydrogen-Bond-Assisted Reinforcement of Interlayer Connections in Zn2BO3X·H2O (X = Cl, Br): Two UV Nonlinear Optical Crystals with KBBF-Type Structure9A review on phase transition and structure-performance relationship of second-order nonlinear optical polymorphs107Deep-ultraviolet nonlinear optical crystals by design: A computer-aided modeling blueprint from first principles45AGa 3 F 6 (SeO 3 ) 2 (A = Rb, Cs): A New Type of Phase-Matchable Hexagonal Tungsten Oxide Material with Strong Second-Harmonic Generation Responses63Second-order nonlinear optical-active selenide borate Zn8Se2(BO2)12: Experimental and theoretical analysis9Realizing Deep-Ultraviolet Second Harmonic Generation by First-Principles-Guided Materials Exploration in Hydroxyborates111A 2 Bi 2 (SeO 3 ) 3 F 2 (A = K and Rb): Excellent Mid-Infrared Nonlinear Optical Materials with Both Strong SHG Responses and Large Band Gaps64Polar (Si, Ge)2N2O System with Regulating Optical Nonlinearity0Introduction to Optics I: Interaction of Light with Matter1Ba(MoO2F)2(XO3)2 (X = Se and Te): First Cases of Noncentrosymmetric Fluorinated Molybdenum Oxide Selenite/Tellurite Through Unary Substitution for Enlarging Band Gaps and Second Harmonic Generation34Chalcophosphates: A Treasure House of Infrared Nonlinear Optical Materials75Ba(MoO 2 F) 2 (QO 3 ) 2 (Q = Se, Te): Partial Fluorination of MoO 6 Octahedra Enabling Two Polar Solids with Strong and Phase Matchable SHG Response69Anomalous mechanical materials squeezing three-dimensional volume compressibility into one dimension28Na1.7Li0.3BaZn7(TeO6)3: The first mixed alkali metal and alkaline earth metal zinc tellurate0Cs 2 AlB 5 O 10 : a short-wavelength nonlinear optical crystal with moderate second harmonic generation response12Borates: A Rich Source for Optical Materials1090Predicting Berborite as Potential Deep-Ultraviolet Nonlinear Optical Crystal from First Principles29A New Nonlinear Optical Selenide Crystal AgLiGa 2 Se 4 with Good Comprehensive Performance in Mid‐Infrared Region44Nonlinear Optical Oxythiophosphate Approaching the Good Balance with Wide Ultraviolet Transparency, Strong Second Harmonic Effect, and Large Birefringence92Nonlinear Optical Oxythiophosphate Approaching the Good Balance with Wide Ultraviolet Transparency, Strong Second Harmonic Effect, and Large Birefringence13A series of M 3 PS 4 (M = Ag, Cu and Ag/Cu) thiophosphates with diamond-like structures exhibiting large second harmonic generation responses and moderate ion conductivities28Computationally assisted multistage design and prediction driving the discovery of deep-ultraviolet nonlinear optical materials41Enhanced nonlinear optical response of graphene-based nanoflake van der Waals heterostructures15First chiral fluorinated lead vanadate selenite Pb 2 (V 2 O 4 F)(VO 2 )(SeO 3 ) 3 with five asymmetric motifs and large optical properties24NaKB 6 O 9 F 2 : a new complex alkali metal fluorooxoborate with puckered layers10Second-order nonlinear optical and photoelectric properties of Zn4B6O12S20[C(NH2)3]3PO4·2H2O: A new metal-free ultraviolet nonlinear optical phosphate with large birefringence and second-harmonic generation response70AZn(PO3)3 (A = K, Rb): Deep-Ultraviolet Nonlinear Optical Phosphates Derived from Synergy of a Unique [ZnO6] Octahedron and a [PO3]∞ Chain25Designing a Family of Aluminum-Containing Fluoroborate Crystals with Enhanced Birefringence and Second-Harmonic Generation Coefficients Based on the First-Principles Methods4Cd3(IO3)(IO4)F2·0.1CdO: A Nonlinear-Optical Crystal with the Introduction of Fluoride into Iodate Containing Both [IO3]− and [IO4]3– Groups18CsZrF4(IO3): The First Polar Zirconium Iodate with cis-[ZrO2F6] Polyhedra Inducing Optimized Balance of Large Band Gap and Second Harmonic Generation47Deep‐Ultraviolet Nonlinear‐Optical van‐der‐Waals Beryllium Borates**6

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  1. Optical and magnetic properties of Ba 5 (BO 3 ) 3 F single crystals

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

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  3. Development of nonlinear optical materials promoted by density functional theory simulations

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  4. Synthesis, crystal growth, and second-order nonlinear optical properties of new configurationally locked polyene derivatives

    CrystEngComm · 2014-11-12

    Xinyuan Zhang, Xingxing Jiang, Yin Li, Zheshuai Lin, Guochun Zhang, Yicheng Wu

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

    Physical Chemistry Chemical Physics · 2015-01-01

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  6. Evidence of “new hot spots” from determining the nonlinear optical behavior of materials: mechanistic studies of the vanadium borate crystal, Na 3 VO 2 B 6 O 11

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  7. Tailored Synthesis of a Nonlinear Optical Phosphate with a Short Absorption Edge

    Angewandte Chemie International Edition · 2015-02-09

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  8. Tailored Synthesis of a Nonlinear Optical Phosphate with a Short Absorption Edge

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  9. Predicting and Designing Optical Properties of Inorganic Materials

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

    Chemical Physics · 2015-04-06

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  11. Thermal and electrical studies on solution grown barium thiourea chloride single crystals

    Materials Research Innovations · 2015-06-02

    S. Raju, S. Kanagathara, D. Rajan Babu, R. Muralidharan, Harihara Krishnan

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  12. Electronic structure, magnetic and optical properties of the Ba7(BO3)4−F2+3 crystal

    Journal of Solid State Chemistry · 2015-06-19

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  13. First-Principles Evaluation of the Alkali and/or Alkaline Earth Beryllium Borates in Deep Ultraviolet Nonlinear Optical Applications

    ACS Photonics · 2015-07-27

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  14. Negative linear compressibility in a crystal of α-BiB3O6

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  15. Metal Thiophosphates with Good Mid-infrared Nonlinear Optical Performances: A First-Principles Prediction and Analysis

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  16. First-Principles Design of a Deep-Ultraviolet Nonlinear-Optical Crystal from KBe2BO3F2 to NH4Be2BO3F2

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  17. Influence of original and simulated microscopic units on SHG response in semiorganic NLO materials

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  18. Pb 2 Bi 2 GaB 3 O 11 , a new congruent-melting galloborate containing two types of asymmetric cations with a moderate birefringence

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  19. The mechanism of the area negative thermal expansion in KBe2BO3F2 family crystals: A first-principles study

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  20. Effect of the [Ba 2 BO 3 F] ∞ Layer on the Band Gap: Synthesis, Characterization, and Theoretical Studies of BaZn 2 B 2 O 6 · n Ba 2 BO 3 F ( n = 0, 1, 2)

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  21. Boosting computational capabilities

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  22. Deep Ultraviolet Nonlinear Optical Materials

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

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  24. Deep-Ultraviolet Transparent Cs 2 LiPO 4 Exhibits an Unprecedented Second Harmonic Generation

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  25. First-principles studies of the Optical anisotropy of R3 space group chalcogenides crystal AX2MQ6

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  26. Predicting Global Minimum in Complex Beryllium Borate System for Deep-ultraviolet Functional Optical Applications

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  27. A review of recent theoretical studies in nonlinear crystals: towards the design of new materials

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  28. AZn2BO3X2(A = K, Rb, NH4; X = Cl, Br): New Members of KBBF Family Exhibiting Large SHG Response and the Enhancement of Layer Interaction by Modified Structures

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  29. Na2B6O9F2: A Fluoroborate with Short Cutoff Edge and Deep-Ultraviolet Birefringent Property Prepared by an Open High-Temperature Solution Method

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  30. Collaborative enhancement from Pb 2+ and F − in Pb 2 (NO 3 ) 2 (H 2 O)F 2 generates the largest second harmonic generation effect among nitrates

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  31. Lithium borate Li 3 B 5 O 8 (OH) 2 with large second harmonic generation and a high damage threshold in the deep-ultraviolet spectral range

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  32. Role of spin–orbit interaction on the nonlinear optical response of CsPbCO 3 F using DFT

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  33. Structure comparison and optical properties of Na 7 Mg 4.5 (P 2 O 7 ) 4 : a sodium magnesium phosphate with isolated P 2 O 7 units

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  34. 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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    Pengfei Liu, Yanyan Li, Yujun Zheng, Ju‐Song Yu, Ruihuan Duan, Hong Chen, Hua Lin, Ling Chen, Li‐Ming Wu

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  35. The activity of lone pair contributing to SHG response in bismuth borates: a combination investigation from experiment and DFT calculation

    Physical Chemistry Chemical Physics · 2017-01-01

    Cong Hu, Miriding Mutailipu, Ying Wang, Fengjiao Guo, Zhihua Yang, Shilie Pan

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  36. Structural Modulation of Nitrate Group with Cations to Affect SHG Responses in RE(OH)2NO3 (RE = La, Y, and Gd): New Polar Materials with Large NLO Effect after Adjusting pH Values of Reaction Systems

    Chemistry of Materials · 2017-01-04

    Yunxia Song, Min Luo, Chensheng Lin, Ning Ye

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

    Chemistry of Materials · 2017-01-30

    Hongwei Yu, Joshua Young, Hongping Wu, Weiguo Zhang, James M. Rondinelli, P. Shiv Halasyamani

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  38. Electronic, bond order, linear optical properties of series of alkalimetal P-O-P linkage borophosphates

    Journal of Alloys and Compounds · 2017-02-25

    Dianwei Hou, Zhihua Yang, Shilie Pan

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  39. First-principles calculations and re-analysis of optical spectra and electron paramagnetic resonance parameters for Yb3+ in YAl3(BO3)4 crystal

    Journal of Rare Earths · 2017-03-01

    Bang-Xing Li, Chi‐Fai Leung, Yau Yuen Yeung

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  40. First-Principles Assisted Prediction of the Nonlinear Optical Behavior of Mg3B7O13Cl Crystal

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    Yanzhou Sun, Zhi Li, Ming‐Hsien Lee, Zhihua Yang, Shilie Pan, Sadeh Beysen

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  41. Structure and Optical Properties of K0.67Rb1.33Al2B2O7 Crystal

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    Qian Huang, Lijuan Liu, Mingjun Xia, Yi Jin Yang, Shu Hai Guo, Xiaoyang Wang, Zheshuai Lin, Chuangtian Chen

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  42. Spin-polarized Second Harmonic Generation from the Antiferromagnetic CaCoSO Single Crystal

    Scientific Reports · 2017-04-13

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  43. CaCoSO diluted magnetic antiferromagnet semiconductor as efficient thermoelectric materials

    Materials Research Bulletin · 2017-05-23

    A.H. Reshak

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  44. Molecular Construction Using (C3N3O3)3– Anions: Analysis and Prospect for Inorganic Metal Cyanurates Nonlinear Optical Materials

    Crystal Growth & Design · 2017-06-01

    Fei Liang, Lei Kang, Xinyuan Zhang, Ming‐Hsien Lee, Zheshuai Lin, Yicheng Wu

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  45. Design and Synthesis of a Series of Novel Mixed Borate and Carbonate Halides

    Chemistry - A European Journal · 2017-06-02

    Lili Liu, Yun Mo Yang, Junben Huang, Xiaoyu Dong, Zhihua Yang, Shilie Pan

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  46. Novel borate CsZn2B3O7 single crystal with large efficient second harmonic generation in deep-ultraviolet spectral range

    Journal of Alloys and Compounds · 2017-06-12

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  47. A New KBBF-Family Nonlinear Optical Material with Strong Interlayer Bonding

    Crystal Growth & Design · 2017-07-14

    Yaoguo Shen, Sangen Zhao, Yi Jin Yang, Liling Cao, Zujian Wang, Bingqing Zhao, Zhihua Sun, Zheshuai Lin, Junhua Luo

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  48. Hg-Based Infrared Nonlinear Optical Material KHg4Ga5Se12 Exhibits Good Phase-Matchability and Exceptional Second Harmonic Generation Response

    Chemistry of Materials · 2017-08-29

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  49. Selective enhancement of optical nonlinearity in two-dimensional organic-inorganic lead iodide perovskites

    Nature Communications · 2017-09-25

    Felix O. Saouma, Constantinos C. Stoumpos, J. Wong, Mercouri G. Kanatzidis, Joon Ik Jang

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  50. Hybridized plasmons in graphene nanorings for extreme nonlinear optics

    Optical Materials · 2017-09-30

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