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RESEARCH PAPER · Science China Materials · 2020

Deep-ultraviolet nonlinear optical crystals by design: A computer-aided modeling blueprint from first principles

Lei Kang, Fei Liang, Zheshuai Lin, Bing Qiang Huang

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Deep-ultraviolet nonlinear optical crystals by design: A computer-aided modeling blueprint from first principlesOriginalAdvanced optical gain materials keep on giving4Realizing Deep-Ultraviolet Second Harmonic Generation by First-Principles-Guided Materials Exploration in Hydroxyborates111Layered oxide B2S2O9 with a deep-ultraviolet band gap and a strong and robust second-harmonic generation32Predicting Berborite as Potential Deep-Ultraviolet Nonlinear Optical Crystal from First Principles29Nonlinear 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 Birefringence13Computationally assisted multistage design and prediction driving the discovery of deep-ultraviolet nonlinear optical materials41Zn(NH 3 )CO 3 : a “three-in-one” UV nonlinear optical crystal built by a polar molecule bonding strategy18Prediction of Novel van der Waals Boron Oxides with Superior Deep‐Ultraviolet Nonlinear Optical Performance43Prediction of Novel van der Waals Boron Oxides with Superior Deep‐Ultraviolet Nonlinear Optical Performance6DFT studies of single and multiple alkali metals doped C24 fullerene for electronics and nonlinear optical applications46Designing a Family of Aluminum-Containing Fluoroborate Crystals with Enhanced Birefringence and Second-Harmonic Generation Coefficients Based on the First-Principles Methods4LiZn(OH)CO3: A Deep‐Ultraviolet Nonlinear Optical Hydroxycarbonate Designed from a Diamond‐like Structure180LiZn(OH)CO3: A Deep‐Ultraviolet Nonlinear Optical Hydroxycarbonate Designed from a Diamond‐like Structure10Discovery of First Magnesium Fluorooxoborate with Stable Fluorine Terminated Framework for Deep‐UV Nonlinear Optical Application167Discovery of First Magnesium Fluorooxoborate with Stable Fluorine Terminated Framework for Deep‐UV Nonlinear Optical Application18Deep‐Ultraviolet Nonlinear‐Optical van‐der‐Waals Beryllium Borates**6Novel van der Waals Deep‐UV Nonlinear Optical Materials3Crystal growth of Sr3BeB6O13 and its thermal and optical properties1Na4B8O9F10: A Deep‐Ultraviolet Transparent Nonlinear Optical Fluorooxoborate with Unexpected Short Phase‐Matching Wavelength Induced by Optimized Chromatic Dispersion133Na4B8O9F10: A Deep‐Ultraviolet Transparent Nonlinear Optical Fluorooxoborate with Unexpected Short Phase‐Matching Wavelength Induced by Optimized Chromatic Dispersion13Molecular Engineering Design of the First Sr2Be2B2O7-type Fluoride Carbonates AMgLi2(CO3)2F (A=K, Rb) as Deep-Ultraviolet Birefringent Crystal※1Deep-ultraviolet nonlinear optical crystals: concept development and materials discovery181Defect engineering of second-harmonic generation in nonlinear optical semiconductors18CaBO2F: A novel deep-UV structural template with high nonlinear optical performance induced by electron delocalization25Role of large Rashba spin-orbit coupling in second-order nonlinear optical effects of polar BiB3O627Effect of strain on the band structure and optical properties of Na2Bi2(SeO3)3F21Machine Learning Classification Model for Screening of Infrared Nonlinear Optical Crystals6Giant 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 Oxychloride8Birefringent Dispersion Optimization to Achieve Superior Nonlinear Optical Phase Matching in Deeper Solar‐Blind UV Band from KH 2 PO 4 to BeH 3 PO 516新型深紫外非线性光学晶体研究进展（特邀）9Theoretical Understanding of Nonlinear Optical Properties in Solids: A Perspective27Nonlinear optical, dielectric, and piezoelectric properties of hexagonal fluorocarbonates ABCO3F (A: K, Rb, Cs; B: Mg, Ca, Sr, Zn, Cd, Pb) from first principles3Exploration of the structure, electronic and optical properties of AB 2(PO3)5 polyphosphates: a first-principle approach3Polar-Layer-Driven Reconstruction of a Noncentrosymmetric Vandate Mid-Infrared Nonlinear-Optical Crystal10Functional assembly and modification of nonlinear optical fundamental motifs in phosphates27Computer‐Aided Development of New Nonlinear Optical Materials38Computer‐Aided Development of New Nonlinear Optical Materials14Review of KBe2BO3F2-like second-order nonlinear optical materials and their structure-performance relationships13Research on Nonlinear Optical Materials Based on BO 3 and BO 4 Hydroxy Tetraborates4Study of Cleavage Fracture Strength of Cation-Tuned Yttrium Calcium Oxyborate Crystals0Two-dimensional graphene-like BeO sheet: a promising deep-ultraviolet nonlinear optical material with strong and highly tunable second harmonic generation5Targeted hydroxyl fluorination for first-principles design of deep-ultraviolet nonlinear optical crystals: multi-property optimization & chromatic dispersion modulation in Li 2 CsB 7 O 10 F 41Borophosphate-based second-order nonlinear optical materials: Advances in structural diversity and optical performance0

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  1. Advanced optical gain materials keep on giving

    Science China Materials · 2020-07-06

    Qing Zhang, Weibo Gao, Qihua Xiong

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  2. Realizing Deep-Ultraviolet Second Harmonic Generation by First-Principles-Guided Materials Exploration in Hydroxyborates

    Journal of the American Chemical Society · 2020-08-05

    Pifu Gong, Lei Kang, Zheshuai Lin

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  3. Layered oxide B2S2O9 with a deep-ultraviolet band gap and a strong and robust second-harmonic generation

    Physical review. B./Physical review. B · 2020-11-19

    Lei Kang, Xiaomeng Liu, Zheshuai Lin, Bing Qiang Huang

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  4. Predicting Berborite as Potential Deep-Ultraviolet Nonlinear Optical Crystal from First Principles

    arXiv (Cornell University) · 2020-12-14

    Lei Kang, Pifu Gong, Zheshuai Lin, Bing Qiang Huang

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  5. Nonlinear Optical Oxythiophosphate Approaching the Good Balance with Wide Ultraviolet Transparency, Strong Second Harmonic Effect, and Large Birefringence

    Angewandte Chemie International Edition · 2020-12-20

    Xinyuan Zhang, Lei Kang, Pifu Gong, Zheshuai Lin, Yicheng Wu

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  6. Nonlinear Optical Oxythiophosphate Approaching the Good Balance with Wide Ultraviolet Transparency, Strong Second Harmonic Effect, and Large Birefringence

    Angewandte Chemie · 2020-12-21

    Xinyuan Zhang, Lei Kang, Pifu Gong, Zheshuai Lin, Yicheng Wu

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  7. 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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  8. Zn(NH 3 )CO 3 : a “three-in-one” UV nonlinear optical crystal built by a polar molecule bonding strategy

    Journal of Materials Chemistry C · 2021-01-01

    Hong‐Xin Tang, Qirui Shui, Ruibiao Fu, Ziqi Zhou, Wen-Xiu Bao, Zuju Ma, Xin‐Tao Wu

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  9. Prediction of Novel van der Waals Boron Oxides with Superior Deep‐Ultraviolet Nonlinear Optical Performance

    Angewandte Chemie International Edition · 2021-02-25

    Hao Li, Jingmei Min, Zhihua Yang, Zhenhai Wang, Shilie Pan, Артем Ромаевич Оганов

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  10. Prediction of Novel van der Waals Boron Oxides with Superior Deep‐Ultraviolet Nonlinear Optical Performance

    Angewandte Chemie · 2021-02-25

    Hao Li, Jingmei Min, Zhihua Yang, Zhenhai Wang, Shilie Pan, Артем Ромаевич Оганов

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  11. DFT studies of single and multiple alkali metals doped C24 fullerene for electronics and nonlinear optical applications

    Journal of Molecular Graphics and Modelling · 2021-03-05

    Naveen Kosar, Hira Tahir, Khurshid Ayub, Tariq Mahmood

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  12. Designing a Family of Aluminum-Containing Fluoroborate Crystals with Enhanced Birefringence and Second-Harmonic Generation Coefficients Based on the First-Principles Methods

    The Journal of Physical Chemistry C · 2021-03-26

    Yang Zhong, Zhenpeng Hu, Tongqing Sun, Yongfa Kong, Jingjun Xu

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  13. LiZn(OH)CO3: A Deep‐Ultraviolet Nonlinear Optical Hydroxycarbonate Designed from a Diamond‐like Structure

    Angewandte Chemie International Edition · 2021-04-06

    Xiaomeng Liu, Lei Kang, Pifu Gong, Zheshuai Lin

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  14. LiZn(OH)CO3: A Deep‐Ultraviolet Nonlinear Optical Hydroxycarbonate Designed from a Diamond‐like Structure

    Angewandte Chemie · 2021-04-06

    Xiaomeng Liu, Lei Kang, Pifu Gong, Zheshuai Lin

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  15. Discovery of First Magnesium Fluorooxoborate with Stable Fluorine Terminated Framework for Deep‐UV Nonlinear Optical Application

    Angewandte Chemie International Edition · 2021-04-19

    Ming Xia, Fuming Li, Miriding Mutailipu, Shujuan Han, Zhihua Yang, Shilie Pan

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  16. Discovery of First Magnesium Fluorooxoborate with Stable Fluorine Terminated Framework for Deep‐UV Nonlinear Optical Application

    Angewandte Chemie · 2021-04-19

    Ming Xia, Fuming Li, Miriding Mutailipu, Shujuan Han, Zhihua Yang, Shilie Pan

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  17. Deep‐Ultraviolet Nonlinear‐Optical van‐der‐Waals Beryllium Borates**

    Angewandte Chemie · 2021-05-19

    Lei Kang, Pifu Gong, Zheshuai Lin, Bing Qiang Huang

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  18. Novel van der Waals Deep‐UV Nonlinear Optical Materials

    Chemistry - A European Journal · 2021-09-10

    Lei Kang, Zheshuai Lin

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  19. Crystal growth of Sr3BeB6O13 and its thermal and optical properties

    Journal of Crystal Growth · 2021-10-21

    Ruixin Guo, Weilong Zhu, Lei Bai, Qian Wu, Lijuan Liu, Xiaoyang Wang

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  20. Na4B8O9F10: A Deep‐Ultraviolet Transparent Nonlinear Optical Fluorooxoborate with Unexpected Short Phase‐Matching Wavelength Induced by Optimized Chromatic Dispersion

    Angewandte Chemie International Edition · 2021-12-21

    Huanhuan Cheng, Fuming Li, Zhihua Yang, Shilie Pan

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  21. Na4B8O9F10: A Deep‐Ultraviolet Transparent Nonlinear Optical Fluorooxoborate with Unexpected Short Phase‐Matching Wavelength Induced by Optimized Chromatic Dispersion

    Angewandte Chemie · 2021-12-21

    Huanhuan Cheng, Fuming Li, Zhihua Yang, Shilie Pan

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  22. Molecular Engineering Design of the First Sr2Be2B2O7-type Fluoride Carbonates AMgLi2(CO3)2F (A=K, Rb) as Deep-Ultraviolet Birefringent Crystal※

    化学学报 · 2022-01-01

    Yunxia Song, Fei Liang, Haotian Tian, Yan Wu, Min Luo

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  23. Deep-ultraviolet nonlinear optical crystals: concept development and materials discovery

    Light Science & Applications · 2022-07-01

    Lei Kang, Zheshuai Lin

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  24. Defect engineering of second-harmonic generation in nonlinear optical semiconductors

    Cell Reports Physical Science · 2022-11-01

    Pei Li, Xiao Jiang, Menglin Huang, Lei Kang, Shiyou Chen, Ádám Gali, Bing Qiang Huang

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  25. CaBO2F: A novel deep-UV structural template with high nonlinear optical performance induced by electron delocalization

    Science China Materials · 2022-11-09

    Chenchen Tu, Abudukadi Tudi, Wenqi Jin, Congwei Xie, Zhihua Yang

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  26. Role of large Rashba spin-orbit coupling in second-order nonlinear optical effects of polar BiB3O6

    Physical review. B./Physical review. B · 2022-11-16

    Xiao Jiang, Liangting Ye, Xiaoqiang Wu, Lei Kang, Bing Qiang Huang

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  27. Effect of strain on the band structure and optical properties of Na2Bi2(SeO3)3F2

    Computational Materials Science · 2022-12-21

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  28. Machine Learning Classification Model for Screening of Infrared Nonlinear Optical Crystals

    Journal of Electronic Materials · 2023-04-12

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  29. Giant Mid‐Infrared Second‐Harmonic Generation Response in a Densely‐Stacked Van Der Waals Transition‐Metal Oxychloride

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  30. Giant Mid‐Infrared Second‐Harmonic Generation Response in a Densely‐Stacked Van Der Waals Transition‐Metal Oxychloride

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  31. Birefringent Dispersion Optimization to Achieve Superior Nonlinear Optical Phase Matching in Deeper Solar‐Blind UV Band from KH 2 PO 4 to BeH 3 PO 5

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  32. 新型深紫外非线性光学晶体研究进展（特邀）

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  33. Theoretical Understanding of Nonlinear Optical Properties in Solids: A Perspective

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  34. Nonlinear optical, dielectric, and piezoelectric properties of hexagonal fluorocarbonates ABCO3F (A: K, Rb, Cs; B: Mg, Ca, Sr, Zn, Cd, Pb) from first principles

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  35. Exploration of the structure, electronic and optical properties of AB 2(PO3)5 polyphosphates: a first-principle approach

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  36. Polar-Layer-Driven Reconstruction of a Noncentrosymmetric Vandate Mid-Infrared Nonlinear-Optical Crystal

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  37. Functional assembly and modification of nonlinear optical fundamental motifs in phosphates

    Coordination Chemistry Reviews · 2024-11-27

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  38. Computer‐Aided Development of New Nonlinear Optical Materials

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  39. Computer‐Aided Development of New Nonlinear Optical Materials

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  40. Review of KBe2BO3F2-like second-order nonlinear optical materials and their structure-performance relationships

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  41. Research on Nonlinear Optical Materials Based on BO 3 and BO 4 Hydroxy Tetraborates

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  42. Study of Cleavage Fracture Strength of Cation-Tuned Yttrium Calcium Oxyborate Crystals

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  43. Two-dimensional graphene-like BeO sheet: a promising deep-ultraviolet nonlinear optical material with strong and highly tunable second harmonic generation

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  44. Targeted hydroxyl fluorination for first-principles design of deep-ultraviolet nonlinear optical crystals: multi-property optimization & chromatic dispersion modulation in Li 2 CsB 7 O 10 F 4

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  45. Borophosphate-based second-order nonlinear optical materials: Advances in structural diversity and optical performance

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