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RESEARCH PAPER · The Journal of Physical Chemistry C · 2014

First Principle Assisted Prediction of the Birefringence Values of Functional Inorganic Borate Materials

Qiang Bian, Zhihua Yang, Lingyun Dong, Shilie Pan, Hui Zhang, Hongping Wu, Hongwei Yu, Wenwu Zhao, Qun Jing

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First Principle Assisted Prediction of the Birefringence Values of Functional Inorganic Borate MaterialsOriginalPb 6 Ba 2 (BO 3 ) 5 X (X = Cl, Br): new borate halides with strong predicted optical anisotropies derived from Pb 2+ and (BO 3 ) 3−23First-Principles Evaluation of the Alkali and/or Alkaline Earth Beryllium Borates in Deep Ultraviolet Nonlinear Optical Applications130Large Birefringent Materials, Na6Te4W6O29 and Na2TeW2O9: Synthesis, Structure, Crystal Growth, and Characterization73Active performance of tetrahedral groups to SHG response: theoretical interpretations of Ge/Si-containing borate crystals3Experimental and theoretical study of the electronic structure and optical spectral features of PbIn 6 Te 1013Pb 2 Bi 2 GaB 3 O 11 , a new congruent-melting galloborate containing two types of asymmetric cations with a moderate birefringence5Design and Syntheses of Three Novel Carbonate Halides: Cs 3 Pb 2 (CO 3 ) 3 I, KBa 2 (CO 3 ) 2 F, and RbBa 2 (CO 3 ) 2 F29Density functional theory calculations, growth, structure, and optical properties of birefringent LiNaV2O69Lead nitrate hydroxide: A strong second-order optical nonlinearity acentric crystal with high laser damage thresholds13Top-Seeded Solution Crystal Growth, Morphology, Optical and Thermal Properties of Ba3(ZnB5O10)PO442Exploring the electronic structure of Pb2+ ions containing material Pb16(OH)16(NO3)162Predicting Global Minimum in Complex Beryllium Borate System for Deep-ultraviolet Functional Optical Applications29LiRb 2 LaB 2 O 6 : a new rare-earth borate with a MOF-5-like topological structure and a short UV cut-off edge14New lead( ii ) borates in the PbO/PbF 2 /H 3 BO 3 ternary phase diagram: syntheses and structures of β-Pb 6 B 10 O 21 and Pb 4 B 8 O 164Origin of the optical anisotropy and the electronic structure of Ru-based double perovskite oxides: DFT and XPS studies17Role of spin–orbit interaction on the nonlinear optical response of CsPbCO 3 F using DFT35The activity of lone pair contributing to SHG response in bismuth borates: a combination investigation from experiment and DFT calculation28The influence of oxygen vacancies on the linear and nonlinear optical properties of Pb 7 O(OH) 3 (CO 3 ) 3 (BO 3 )41Two haloid borate crystals with large nonlinear optical response32Fluorooxoborates: Beryllium‐Free Deep‐Ultraviolet Nonlinear Optical Materials without Layered Growth892Fluorooxoborates: Beryllium‐Free Deep‐Ultraviolet Nonlinear Optical Materials without Layered Growth99First-principles study lone-pair effects of Sb (III)-S chromophore influence on SHG response in quaternary potassium containing silver antimony sulfides12Spin-polarized Second Harmonic Generation from the Antiferromagnetic CaCoSO Single Crystal148Novel ternary semiconductor CdLa2X4 (X=S or Se) single crystal with efficient second harmonic generation in the visible spectral range11The first lead fluorooxoborate PbB 5 O 8 F: achieving the coexistence of large birefringence and deep-ultraviolet cut-off edge75Computer-Assisted Design of a Superior Be 2 BO 3 F Deep-Ultraviolet Nonlinear-Optical Material41Advantageous Units in Antimony Sulfides: Exploration and Design of Infrared Nonlinear Optical Materials95Two new mixed metal borates with the large birefringence in borates system confirmed by a disordered crystal optical calculation method6ABaSbQ 3 (A = Li, Na; Q = S, Se): diverse arrangement modes of isolated SbQ 3 ligands regulating the magnitudes of birefringences50CO(NH 2 ) 2 ·NH 4 Cl: an ultraviolet birefringent material with conjugated CO groups16Sn 2 B 7 O 12 F with a 2∞[B 14 O 24 ] 6− layer constructed from the unprecedented [B 7 O 16 ] 11− fundamental building block18Narrow band gap and optical anisotropy in double perovskite oxide Sm2NiMnO6: A new promising solar cell absorber71NaCa5BO3(SiO4)2 with Interesting Isolated [BO3] and [SiO4] Units in Alkali- and Alkaline-Earth-Metal Borosilicates14Growth and optical properties of a promising Deep-ultraviolet birefringent crystal Ba2Mg(BO3)236LiBa2MIIIQ4 (MIII = Al, Ga, In; Q = S, Se): A Series of Metal Chalcogenides with a Structural Transition12Noncentrosymmetric Sulfide Oxide MZnSO (M = Ca or Sr) with Strongly Polar Structure as Novel Nonlinear Crystals43Designing excellent mid-infrared nonlinear optical materials with fluorooxo-functional group of d0 transition metal oxyfluorides63Atom-Resolved Analysis of Birefringence of Nonlinear Optical Crystals by Bader Charge Integration55Transformation of Optical Anisotropy Origins in Perovskite-Related Materials: A First-Principles Study23Lone pair electron effect induced differences in linear and nonlinear optical properties of bismuth borates12Rb3Na(H2C3N3O3)4·3H2O with Large Birefringence28Effect of anion dimensionality on optical properties: the ∞ [B 7 O 10 (OH) 2 ] layer in CsB 7 O 10 (OH) 2 vs. the ∞ [B 7 O 12 ] framework in CsBaB 7 O 1219Large optical polarizability causing positive effects on the birefringence of planar-triangular BO 3 groups in ternary borates18Effects of oxygen variation on the improved structural stability, electronic and optical properties of ZnTeO compounds5The photophysical anisotropy and electronic structure of new narrow band gap perovskites Ln2AlMnO6 (Ln = La, Pr, Nd): An experimental and DFT perspective18A UV birefringent crystal: RbNH4(H2C3N3O3)2·2H2O14Polymorphism in SmSc3(BO3)4: Crystal structure, luminescent and SHG properties19Differentiation of Pt−Fe and Pt−Ni3 Surface Catalytic Mechanisms towards Contrasting Products in Chemoselective Hydrogenation of α,β‐Unsaturated Aldehydes21Origin of ultra-wide IR transmission and ultra-large birefringence of mercurous halide series with one dimensional chain-like structure: An ab initio study15Intriguing Dimensional Transition Inducing Variable Birefringence in K2Na2Sn3S8 and Rb3NaSn3Se828Synergism of multiple functional chromophores significantly enhancing the birefringence in layered non-centrosymmetric chalcohalides20BaTi(BO 3 ) 2 : an excellent birefringent material with highly coplanar isolated [BO 3 ] groups16Distinctive modulation of optical anisotropy by halogens in α/β-Cd–P–X (X = Cl, Br, and I)2New nonlinear optical-active AAgGa 6 S 10 (A = K, Rb, Cs) featuring {[AgGa 6 S 10 ] − } ∞ framework and high laser damage threshold42Study of an SmBO 3 –ScBO 3 system and new SmSc(BO 3 ) 2 orthoborate8Cs2ZnSn3S8: A Sulfide Compound Realizes a Large Birefringence by Modulating the Dimensional Structure24CsBaB9O15: a high performance ultraviolet nonlinear optical material activated by the peculiar double layered configuration80Noncentrosymmetric chalcohalide K2Ba3Ge3S9Cl2: A new nonlinear optical material with remarkable laser-induced damage threshold17CsCu 3 SbS 4 : rational design of a two-dimensional layered material with giant birefringence derived from Cu 3 SbS 442A Comprehensive Literature Review on Psychological Distance and Online Purchasing Intention Towards Big Ticket Electronics: A Mediating Effect of Online Trust and Moderating Effect of Perceived Risk1Inducing large birefringence by enhancing asymmetric electron distribution of Y–O polyhedra21Review of Heteroleptic Tetrahedra as Birefringent or Nonlinear Optical Motifs17Pb5(GeO4)(Ge2O7) and Pb3.32Ca1.68(GeO4)(Ge2O7): Two Nonlinear Optical Germanates Induced by Diverse PbOx Polyhedra17Decentering the Symmetry via Docking B and F in the KBe2BO3F2-Family Structure0First-principles study on AgBi(CrO4)2:An effective infrared nonlinear optical compound3Screening Large Birefringent Materials via Halogen Regulation in Ternary d0-Transition Metal Oxyhalides8Polysubstitution Induced Centrosymmetric-to-Noncentrosymmetric Structural Transformation and Nonlinear-Optical Behavior: The Case of Na0.45Ag0.55Ga3Se52Synthesis, structure and characterizations of the first alkali-metal/alkaline-earth-metal oxalatophosphate Na4Mg3(HPO4)4(C2O4)·2H2O3A new alkali-earth metal oxalatohydrophosphate crystal Ba2(C2O4)(HPO4): Synthesis, structure, optical and thermal properties5Predicting the production efficiency of barium metaborate using machine learning0Ferroelastic phase transition in lead bismuth borate, PbBiOBO30

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  1. Pb 6 Ba 2 (BO 3 ) 5 X (X = Cl, Br): new borate halides with strong predicted optical anisotropies derived from Pb 2+ and (BO 3 ) 3−

    Dalton Transactions · 2015-01-01

    Lu Liu, Bingbing Zhang, Fangfang Zhang, Fangfang Zhang, Shilie Pan, Fangyuan Zhang, Fangyuan Zhang, Xingwen Zhang, Xiaoyu Dong, Zhihua Yang

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

    ACS Photonics · 2015-07-27

    Xingxing Jiang, Siyang Luo, Lei Kang, Pifu Gong, Hongwei Huang, Shichao Wang, Zheshuai Lin, Chuangtian Chen

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  3. Large Birefringent Materials, Na6Te4W6O29 and Na2TeW2O9: Synthesis, Structure, Crystal Growth, and Characterization

    Crystal Growth & Design · 2015-12-31

    Hongwei Yu, Weiguo Zhang, P. Shiv Halasyamani

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  4. Active performance of tetrahedral groups to SHG response: theoretical interpretations of Ge/Si-containing borate crystals

    Physical Chemistry Chemical Physics · 2016-01-01

    Linping Li, Zhihua Yang, Bing‐Hua Lei, Qingrong Kong, Ming‐Hsien Lee, Bingbing Zhang, Shilie Pan, Jun Zhang

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  5. Experimental and theoretical study of the electronic structure and optical spectral features of PbIn 6 Te 10

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    A.H. Reshak, O.V. Parasyuk, Hussin Kamarudin, Ivan V. Kityk, Z.A. Alahmed, Nasser Saleh Alzayed, S. Auluck, A.O. Fedorchuk, J. Chyský

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

    Dalton Transactions · 2016-01-01

    Lili Liu, Yun Mo Yang, Linping Li, Zhihua Yang, Shilie Pan

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  7. Design and Syntheses of Three Novel Carbonate Halides: Cs 3 Pb 2 (CO 3 ) 3 I, KBa 2 (CO 3 ) 2 F, and RbBa 2 (CO 3 ) 2 F

    Chemistry - A European Journal · 2016-01-28

    Lili Liu, Yun Mo Yang, Xiaoyu Dong, Bingbing Zhang, Ying Wang, Zhihua Yang, Shilie Pan

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  8. Density functional theory calculations, growth, structure, and optical properties of birefringent LiNaV2O6

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  9. Lead nitrate hydroxide: A strong second-order optical nonlinearity acentric crystal with high laser damage thresholds

    Journal of Applied Physics · 2016-03-11

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  10. Top-Seeded Solution Crystal Growth, Morphology, Optical and Thermal Properties of Ba3(ZnB5O10)PO4

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  11. Exploring the electronic structure of Pb2+ ions containing material Pb16(OH)16(NO3)16

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

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    Qiang Bian, Zhihua Yang, Ying Wang, Chao Cao, Shilie Pan

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  13. LiRb 2 LaB 2 O 6 : a new rare-earth borate with a MOF-5-like topological structure and a short UV cut-off edge

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    Dongdong Xu, Fangfang Zhang, Yanzhou Sun, Zhihua Yang, Bing‐Hua Lei, Lili Liu, Shilie Pan

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  14. New lead( ii ) borates in the PbO/PbF 2 /H 3 BO 3 ternary phase diagram: syntheses and structures of β-Pb 6 B 10 O 21 and Pb 4 B 8 O 16

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  15. Origin of the optical anisotropy and the electronic structure of Ru-based double perovskite oxides: DFT and XPS studies

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    Anup Pradhan Sakhya, P. Raics, Md Sariful Sheikh, M. Mukherjee, Alo Dutta, T. P. Sinha

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

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  17. 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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  18. The influence of oxygen vacancies on the linear and nonlinear optical properties of Pb 7 O(OH) 3 (CO 3 ) 3 (BO 3 )

    RSC Advances · 2017-01-01

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  19. Two haloid borate crystals with large nonlinear optical response

    Physical Chemistry Chemical Physics · 2017-01-01

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  20. Fluorooxoborates: Beryllium‐Free Deep‐Ultraviolet Nonlinear Optical Materials without Layered Growth

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  21. Fluorooxoborates: Beryllium‐Free Deep‐Ultraviolet Nonlinear Optical Materials without Layered Growth

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  22. First-principles study lone-pair effects of Sb (III)-S chromophore influence on SHG response in quaternary potassium containing silver antimony sulfides

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

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  24. Novel ternary semiconductor CdLa2X4 (X=S or Se) single crystal with efficient second harmonic generation in the visible spectral range

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  25. The first lead fluorooxoborate PbB 5 O 8 F: achieving the coexistence of large birefringence and deep-ultraviolet cut-off edge

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  26. Computer-Assisted Design of a Superior Be 2 BO 3 F Deep-Ultraviolet Nonlinear-Optical Material

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  27. Advantageous Units in Antimony Sulfides: Exploration and Design of Infrared Nonlinear Optical Materials

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  28. Two new mixed metal borates with the large birefringence in borates system confirmed by a disordered crystal optical calculation method

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  29. ABaSbQ 3 (A = Li, Na; Q = S, Se): diverse arrangement modes of isolated SbQ 3 ligands regulating the magnitudes of birefringences

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  30. CO(NH 2 ) 2 ·NH 4 Cl: an ultraviolet birefringent material with conjugated CO groups

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  31. Sn 2 B 7 O 12 F with a 2∞[B 14 O 24 ] 6− layer constructed from the unprecedented [B 7 O 16 ] 11− fundamental building block

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  32. Narrow band gap and optical anisotropy in double perovskite oxide Sm2NiMnO6: A new promising solar cell absorber

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  33. NaCa5BO3(SiO4)2 with Interesting Isolated [BO3] and [SiO4] Units in Alkali- and Alkaline-Earth-Metal Borosilicates

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  34. Growth and optical properties of a promising Deep-ultraviolet birefringent crystal Ba2Mg(BO3)2

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  35. LiBa2MIIIQ4 (MIII = Al, Ga, In; Q = S, Se): A Series of Metal Chalcogenides with a Structural Transition

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

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

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  38. Atom-Resolved Analysis of Birefringence of Nonlinear Optical Crystals by Bader Charge Integration

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

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  40. Lone pair electron effect induced differences in linear and nonlinear optical properties of bismuth borates

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  41. Rb3Na(H2C3N3O3)4·3H2O with Large Birefringence

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  42. Effect of anion dimensionality on optical properties: the ∞ [B 7 O 10 (OH) 2 ] layer in CsB 7 O 10 (OH) 2 vs. the ∞ [B 7 O 12 ] framework in CsBaB 7 O 12

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

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  44. Effects of oxygen variation on the improved structural stability, electronic and optical properties of ZnTeO compounds

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  45. The photophysical anisotropy and electronic structure of new narrow band gap perovskites Ln2AlMnO6 (Ln = La, Pr, Nd): An experimental and DFT perspective

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  46. A UV birefringent crystal: RbNH4(H2C3N3O3)2·2H2O

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  47. Polymorphism in SmSc3(BO3)4: Crystal structure, luminescent and SHG properties

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  48. Differentiation of Pt−Fe and Pt−Ni3 Surface Catalytic Mechanisms towards Contrasting Products in Chemoselective Hydrogenation of α,β‐Unsaturated Aldehydes

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  49. Origin of ultra-wide IR transmission and ultra-large birefringence of mercurous halide series with one dimensional chain-like structure: An ab initio study

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  50. Intriguing Dimensional Transition Inducing Variable Birefringence in K2Na2Sn3S8 and Rb3NaSn3Se8

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