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RESEARCH PAPER · Journal of Materials Chemistry C · 2014

p–(p,π*) interaction mechanism revealing and accordingly designed new member in deep-ultraviolet NLO borates Li n M n−1 B 2n−1 O 4n−2 (M = Cs/Rb, n = 3, 4, 6)

Bingbing Zhang, Zhihua Yang, Yun Mo Yang, Ming‐Hsien Lee, Shilie Pan, Qun Jing, Xin Su

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p–(p,π*) interaction mechanism revealing and accordingly designed new member in deep-ultraviolet NLO borates Li n M n−1 B 2n−1 O 4n−2 (M = Cs/Rb, n = 3, 4, 6)OriginalOptical and magnetic properties of Ba 5 (BO 3 ) 3 F single crystals10The interaction between cations and anionic groups inducing SHG enhancement in a series of apatite-like crystals: A first-principles study23An Acentric Calcium Borate Ca2[B5O9]·(OH)·H2O: Synthesis, Structure, and Nonliner Optical Property94Q 18 Mg 6 (B 5 O 10 ) 3 (B 7 O 14 ) 2 F (Q=Rb and Cs): New Borates Containing Two Large Isolated Polyborate Anions with Similar Topological Structures39Synthesis, crystal structure and properties of a new barium calcium borate, Ba2Ca2(B2O5)25Anomalous second-harmonic generation response in SrBPO 5 and BaBPO 541Effect of cation substitution on structural transition: synthesis, characterization and theoretical studies of NaCa 4 B 3 O 9 , NaCaBO 3 , NaSrBO 3 and Li 4 CaB 2 O 618Evidence 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 1116Pb 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 ) 3−23Synthesis and optical properties of the first lead borate bromide with isolated BO 3 groups: Pb 2 Ba 3 (BO 3 ) 3 Br26Simulated pressure-induced blue-shift of phase-matching region and nonlinear optical mechanism for K3B6O10X (X = Cl, Br)165Synthesis and Characterization of Mid-Infrared Transparency Compounds: Acentric BaHgS2 and Centric Ba8Hg4S5Se752Two New Crystals in LimCsnBm+nO2(m+n) (m + n = 5, 7; m > n) Series: Noncentrosymmetric Li5Cs2B7O14 and Centrosymmetric Li4CsB5O1016Effect of the tetrahedral groups on the optical properties of LaBRO5 (R = Si and Ge): A first-principles study11Anisotropy of inter-band transitions and band structure of Cs3Zn6B9O21 nonlinear optical crystals3“XA 6 ” octahedra influencing the arrangement of anionic groups and optical properties in inverse-perovskite [B 6 O 10 ]XA 3 (X = Cl, Br; A = alkali metal)19Active performance of tetrahedral groups to SHG response: theoretical interpretations of Ge/Si-containing borate crystals3Experimental and theoretical studies on the linear and nonlinear optical properties of lead phosphate crystals LiPbPO 474Three new phosphates with isolated P 2 O 7 units: noncentrosymmetric Cs 2 Ba 3 (P 2 O 7 ) 2 and centrosymmetric Cs 2 BaP 2 O 7 and LiCsBaP 2 O 768Synthesis, Characterization, and Theoretical Studies of (Pb4O)Pb2B6O14: A New Lead(II) Borate with Isolated Oxygen-Centered Pb4O Tetrahedra and Large Second Harmonic Generation Response41Deep‐Ultraviolet Nonlinear Optics in a Borate Framework with 21‐Ring Channels109A New Deep-Ultraviolet Transparent Orthophosphate LiCs 2 PO 4 with Large Second Harmonic Generation Response384Deep Ultraviolet Nonlinear Optical Materials644DFT Based Theoretical Study about the Contributions of Fluorine to Nonlinear Optical Properties in Borate Fluoride Crystals27Growth, dielectric and nonlinear optical properties of Li3Cs2B5O10 single crystals0ACaBO 3 (A = Cs, Rb): two new cubic borates with isolated BO 3 groups24Experimental and ab initio studies of Cd 5 (BO 3 ) 3 Cl: the first cadmium borate chlorine NLO material with isolated BO 3 groups21Experimental and ab initio studies of two UV nonlinear optical materials15Syntheses, crystal structures and characterization of three alkaline metal borates7Two deep-ultraviolet nonlinear optical alkaline-earth metal borates based on different types of oxoboron clusters56GaAs monolayer: Excellent SHG responses and semi metallic to metallic transition modulated by vacancy effect18LiNa4B15O25: Featuring Unprecedented B15O30 Fundamental Building Block and Deep-UV Cutoff Edge20SrB 5 O 7 F 3 Functionalized with [B 5 O 9 F 3 ] 6− Chromophores: Accelerating the Rational Design of Deep‐Ultraviolet Nonlinear Optical Materials738SrB5O7F3 Functionalized with [B5O9F3]6− Chromophores: Accelerating the Rational Design of Deep‐Ultraviolet Nonlinear Optical Materials116A Series of Rare-Earth Borates K 7 MRE 2 B 15 O 30 (M = Zn, Cd, Pb; RE = Sc, Y, Gd, Lu) with Large Second Harmonic Generation Responses103Recent advances in ultraviolet and deep-ultraviolet second-order nonlinear optical crystals257Cation substitution inducing gap changes and covalent interaction flexibility enhancing second harmonic generation responses in d10 metal chalcogenides11The Rubidium Barium Borate Resulting from B7O15 Fundamental Building Block Exhibits DUV Cutoff Edge17The linear and nonlinear optical response of CsGeX3 (X=Cl, Br, and I): The finite field and first-principles investigation26[O 2 Pb 3 ] 2 (BO 3 )I: a new lead borate iodide with 1∞[O 2 Pb 3 ] double chains6Sr5[BO2(OH)]3(OH)3F: First hydroxyborate fluoride with the [BO2(OH)]2− unit2Hierarchical Contribution of Anions to Second Harmonic Generation in A2HgI4 (A = Na, Ag, Cu) Regulated Dramatically by Metal Cations4Borates: A Rich Source for Optical Materials1089Computationally assisted multistage design and prediction driving the discovery of deep-ultraviolet nonlinear optical materials41An Overview on Recent Trends in Deep‐Ultraviolet (DUV) and Ultraviolet (UV) Nonlinear Optical Crystals25Finding the First Squarates Nonlinear Optical Crystal NaHC4O4·H2O with Strong Second Harmonic Generation and Giant Birefringence56Rearrangement of [B2O5] Dimers within [B7O14] Clusters Enables Enhanced Optical Anisotropy in Li3Cs6Al2B14O28F4The Microscopic Origin of Second Harmonic Generation Response: The Spatial Structure of Instantaneous Dipole Moments in Electron Excitation8The Microscopic Origin of Second Harmonic Generation Response: The Spatial Structure of Instantaneous Dipole Moments in Electron Excitation1Ba3.75MgB7O14F2.5: A Mixed Alkaline-Earth Metal Borate Fluoride with Short Ultraviolet Cutoff Edge and Large Birefringence9Structural strategy for advancing nonlinear optical effects in 1D-[MX 2 ] ∞ chains: internal distortion and atomic types2Promising UV/DUV nonlinear optical materials with X-membered (X = multiples of 6) rings in anhydrous inorganic borates20

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

    Physical Chemistry Chemical Physics · 2014-01-01

    Alexander Yèlisseyev, Xingxing Jiang, V. P. Solntsev, Tatyana B. Bekker, Zheshuai Lin

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  2. The interaction between cations and anionic groups inducing SHG enhancement in a series of apatite-like crystals: A first-principles study

    Journal of Solid State Chemistry · 2014-07-28

    Qun Jing, Xiaoyu Dong, Zhihua Yang, Shilie Pan, Bingbing Zhang, Xuchu Huang, Mingwei Chen

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  3. An Acentric Calcium Borate Ca2[B5O9]·(OH)·H2O: Synthesis, Structure, and Nonliner Optical Property

    Inorganic Chemistry · 2014-10-15

    Qi Wei, Jian‐Wen Cheng, Chao He, Guo‐Yu Yang

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  4. Q 18 Mg 6 (B 5 O 10 ) 3 (B 7 O 14 ) 2 F (Q=Rb and Cs): New Borates Containing Two Large Isolated Polyborate Anions with Similar Topological Structures

    Chemistry - A European Journal · 2014-11-20

    Zheng Wang, Min Zhang, Xin Su, Shilie Pan, Zhihua Yang, Hui Zhang, Lu Liu

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  5. Synthesis, crystal structure and properties of a new barium calcium borate, Ba2Ca2(B2O5)2

    Solid State Sciences · 2014-12-06

    Lu Liu, Fangfang Zhang, Fangfang Zhang, Shilie Pan, Lei Chen, Fangyuan Zhang, Fangyuan Zhang, Xiaoyu Dong, Zheng Wang, Hongwei Yu, Zhihua Yang

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  6. Anomalous second-harmonic generation response in SrBPO 5 and BaBPO 5

    Journal of Materials Chemistry C · 2014-12-09

    Bing‐Hua Lei, Qun Jing, Zhihua Yang, Bingbing Zhang, Shilie Pan

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  7. Effect of cation substitution on structural transition: synthesis, characterization and theoretical studies of NaCa 4 B 3 O 9 , NaCaBO 3 , NaSrBO 3 and Li 4 CaB 2 O 6

    Physical Chemistry Chemical Physics · 2015-01-01

    Yun Mo Yang, Xin Su, Shilie Pan, Zhihua Yang

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  8. 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

    Physical Chemistry Chemical Physics · 2015-01-01

    Xin Su, Zhihua Yang, Ming‐Hsien Lee, Shilie Pan, Ying Wang, Xiaoyun Fan, Zhenjun Huang, Bingbing Zhang

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  9. 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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  10. Synthesis and optical properties of the first lead borate bromide with isolated BO 3 groups: Pb 2 Ba 3 (BO 3 ) 3 Br

    Dalton Transactions · 2015-01-01

    Qun Jing, Xiaoyu Dong, Zhihua Yang, Shilie Pan

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  11. Simulated pressure-induced blue-shift of phase-matching region and nonlinear optical mechanism for K3B6O10X (X = Cl, Br)

    Applied Physics Letters · 2015-01-19

    Bingbing Zhang, Ming‐Hsien Lee, Zhihua Yang, Qun Jing, Shilie Pan, Min Zhang, Hongping Wu, Xin Su, Chengshun Li

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  12. Synthesis and Characterization of Mid-Infrared Transparency Compounds: Acentric BaHgS2 and Centric Ba8Hg4S5Se7

    Inorganic Chemistry · 2015-03-05

    Kui Wu, Xin Su, Shilie Pan, Zhihua Yang

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  13. Two New Crystals in LimCsnBm+nO2(m+n) (m + n = 5, 7; m > n) Series: Noncentrosymmetric Li5Cs2B7O14 and Centrosymmetric Li4CsB5O10

    Inorganic Chemistry · 2015-07-21

    Lin Li, Shujuan Han, Bing‐Hua Lei, Xiaoyu Dong, Hongping Wu, Zhongxiang Zhou, Zhihua Yang, Shilie Pan

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  14. Effect of the tetrahedral groups on the optical properties of LaBRO5 (R = Si and Ge): A first-principles study

    Journal of Applied Physics · 2015-09-17

    Linping Li, Qun Jing, Zhihua Yang, Xin Su, Bing‐Hua Lei, Shilie Pan, Fangfang Zhang, Jun Zhang

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  15. Anisotropy of inter-band transitions and band structure of Cs3Zn6B9O21 nonlinear optical crystals

    Optical Materials · 2015-12-22

    O. V. Bovgyra, V.Y. Kurlak, M. Chrunik, A. Majchrowski, Leszek Roman Jaroszewicz, Katarzyna Ozga

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  16. “XA 6 ” octahedra influencing the arrangement of anionic groups and optical properties in inverse-perovskite [B 6 O 10 ]XA 3 (X = Cl, Br; A = alkali metal)

    Physical Chemistry Chemical Physics · 2016-01-01

    Zhihua Yang, Bing‐Hua Lei, Bin Yang, Shilie Pan

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  17. 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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  18. Experimental and theoretical studies on the linear and nonlinear optical properties of lead phosphate crystals LiPbPO 4

    Physical Chemistry Chemical Physics · 2016-01-01

    Guopeng Han, Qiong Liu, Ying Wang, Xin Su, Zhihua Yang, Shilie Pan

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  19. Three new phosphates with isolated P 2 O 7 units: noncentrosymmetric Cs 2 Ba 3 (P 2 O 7 ) 2 and centrosymmetric Cs 2 BaP 2 O 7 and LiCsBaP 2 O 7

    Dalton Transactions · 2016-01-01

    Lin Li, Shujuan Han, Bing‐Hua Lei, Ying Wang, Hongyi Li, Zhihua Yang, Shilie Pan

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  20. Synthesis, Characterization, and Theoretical Studies of (Pb4O)Pb2B6O14: A New Lead(II) Borate with Isolated Oxygen-Centered Pb4O Tetrahedra and Large Second Harmonic Generation Response

    The Journal of Physical Chemistry C · 2016-05-23

    Fangfang Zhang, Fangyuan Zhang, Bing‐Hua Lei, Zhihua Yang, Shilie Pan

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  21. Deep‐Ultraviolet Nonlinear Optics in a Borate Framework with 21‐Ring Channels

    Chemistry - A European Journal · 2016-06-01

    Qi Wei, Jiajia Wang, Chao He, Jian‐Wen Cheng, Guo‐Yu Yang

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  22. A New Deep-Ultraviolet Transparent Orthophosphate LiCs 2 PO 4 with Large Second Harmonic Generation Response

    Journal of the American Chemical Society · 2016-07-12

    Lin Li, Ying Wang, Bing‐Hua Lei, Shujuan Han, Zhihua Yang, Kenneth Reinhard Poeppelmeier, Shilie Pan

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  23. Deep Ultraviolet Nonlinear Optical Materials

    Chemistry of Materials · 2016-07-12

    T. Thao Tran, Hongwei Yu, James M. Rondinelli, Kenneth Reinhard Poeppelmeier, P. Shiv Halasyamani

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  24. DFT Based Theoretical Study about the Contributions of Fluorine to Nonlinear Optical Properties in Borate Fluoride Crystals

    Crystal Growth & Design · 2016-08-09

    Beenish Bashir, Bingbing Zhang, Bing‐Hua Lei, Zhihua Yang, Ming‐Hsien Lee, Shilie Pan

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  25. Growth, dielectric and nonlinear optical properties of Li3Cs2B5O10 single crystals

    Applied Physics B · 2016-12-24

    M. Sukumar, R. Ramesh Babu, Kandasamy Ramamurthi

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  26. ACaBO 3 (A = Cs, Rb): two new cubic borates with isolated BO 3 groups

    Dalton Transactions · 2017-01-01

    Ming Wen, Hongping Wu, Xin Su, Juanjuan Lu, Zhihua Yang, Xiaohong Wu, Shilie Pan

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  27. Experimental and ab initio studies of Cd 5 (BO 3 ) 3 Cl: the first cadmium borate chlorine NLO material with isolated BO 3 groups

    Dalton Transactions · 2017-01-01

    Yunxia Song, Min Luo, Fei Liang, Chensheng Lin, Ning Ye, Guiyang Yan, Zheshuai Lin

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  28. Experimental and ab initio studies of two UV nonlinear optical materials

    RSC Advances · 2017-01-01

    Juanjuan Lu, Guoqiang Q. Shi, Hongping Wu, Ming Wen, Dianwei Hou, Zhihua Yang, Fangfang Zhang, Shilie Pan

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  29. Syntheses, crystal structures and characterization of three alkaline metal borates

    CrystEngComm · 2017-01-01

    Sambasivam Sangaraju, Lili Liu, Yun Mo Yang, Guopeng Han, Beenish Bashir, Zhihua Yang, Shilie Pan

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  30. Two deep-ultraviolet nonlinear optical alkaline-earth metal borates based on different types of oxoboron clusters

    Dalton Transactions · 2017-01-01

    Qi Wei, Li Quan Sun, Jie Zhang, Guo‐Yu Yang

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  31. GaAs monolayer: Excellent SHG responses and semi metallic to metallic transition modulated by vacancy effect

    Applied Surface Science · 2018-02-05

    Ilmira Rozahun, Tohtiaji Bahti, Guijie He, Yasenjan Ghupur, Abduleziz Ablat, Mamatrishat Mamat

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  32. LiNa4B15O25: Featuring Unprecedented B15O30 Fundamental Building Block and Deep-UV Cutoff Edge

    Inorganic Chemistry · 2018-02-14

    Yun Mo Yang, Qingrong Kong, Zhihua Yang, Shilie Pan

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  33. SrB 5 O 7 F 3 Functionalized with [B 5 O 9 F 3 ] 6− Chromophores: Accelerating the Rational Design of Deep‐Ultraviolet Nonlinear Optical Materials

    Angewandte Chemie International Edition · 2018-03-02

    Miriding Mutailipu, Min Zhang, Bingbing Zhang, Liying Wang, Zhihua Yang, Xin Hua Zhou, Shilie Pan

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  34. SrB5O7F3 Functionalized with [B5O9F3]6− Chromophores: Accelerating the Rational Design of Deep‐Ultraviolet Nonlinear Optical Materials

    Angewandte Chemie · 2018-03-02

    Miriding Mutailipu, Min Zhang, Bingbing Zhang, Liying Wang, Zhihua Yang, Xin Hua Zhou, Shilie Pan

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  35. A Series of Rare-Earth Borates K 7 MRE 2 B 15 O 30 (M = Zn, Cd, Pb; RE = Sc, Y, Gd, Lu) with Large Second Harmonic Generation Responses

    Chemistry of Materials · 2018-03-08

    Zhiqing Xie, Miriding Mutailipu, Guijie He, Guopeng Han, Ying Wang, Zhihua Yang, Min Zhang, Shilie Pan

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  36. Recent advances in ultraviolet and deep-ultraviolet second-order nonlinear optical crystals

    Coordination Chemistry Reviews · 2018-03-15

    Chao Wu, Gang Yang, Mark Graeme Humphrey, Chi Zhang

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  37. Cation substitution inducing gap changes and covalent interaction flexibility enhancing second harmonic generation responses in d10 metal chalcogenides

    Journal of Alloys and Compounds · 2018-07-30

    Jianian Cheng, Ming‐Hsien Lee, Jun Zhang

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  38. The Rubidium Barium Borate Resulting from B7O15 Fundamental Building Block Exhibits DUV Cutoff Edge

    Inorganic Chemistry · 2018-10-12

    Yun Mo Yang, Xiaoyu Dong, Shilie Pan, Hongping Wu

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  39. The linear and nonlinear optical response of CsGeX3 (X=Cl, Br, and I): The finite field and first-principles investigation

    Optik · 2018-10-25

    Qiaoqiao Zhang, Hahaer Mushahali, Haiming Duan, Ming‐Hsien Lee, Qun Jing

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  40. [O 2 Pb 3 ] 2 (BO 3 )I: a new lead borate iodide with 1∞[O 2 Pb 3 ] double chains

    Dalton Transactions · 2020-01-01

    Kuan Li, Alimujiang Yalikun, Zhi Su

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  41. Sr5[BO2(OH)]3(OH)3F: First hydroxyborate fluoride with the [BO2(OH)]2− unit

    Journal of Molecular Structure · 2020-08-11

    Yingxuan Dong, Le Gao, Zhi Su

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  42. Hierarchical Contribution of Anions to Second Harmonic Generation in A2HgI4 (A = Na, Ag, Cu) Regulated Dramatically by Metal Cations

    Crystal Growth & Design · 2020-09-16

    Le Gao, Tinghao Tong, Kewang Zhang, Jun Zhang

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  43. Borates: A Rich Source for Optical Materials

    Chemical Reviews · 2020-12-14

    Miriding Mutailipu, Kenneth Reinhard Poeppelmeier, Shilie Pan

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  44. 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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  45. An Overview on Recent Trends in Deep‐Ultraviolet (DUV) and Ultraviolet (UV) Nonlinear Optical Crystals

    ChemistrySelect · 2021-10-18

    Sekar Anand, M. Usha Rani, S. Kalainathan

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  46. Finding the First Squarates Nonlinear Optical Crystal NaHC4O4·H2O with Strong Second Harmonic Generation and Giant Birefringence

    ACS Materials Letters · 2022-03-02

    Xiaodong Zhang, Dong-Xu Cao, Daqing Yang, Ying Wang, Kui Wu, Ming‐Hsien Lee, Bingbing Zhang

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  47. Rearrangement of [B2O5] Dimers within [B7O14] Clusters Enables Enhanced Optical Anisotropy in Li3Cs6Al2B14O28F

    Inorganic Chemistry · 2022-07-27

    Xingqi Li, Dongdong Chu, Wenqi Jin, Zhihua Yang, Shilie Pan, Miriding Mutailipu

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  48. The Microscopic Origin of Second Harmonic Generation Response: The Spatial Structure of Instantaneous Dipole Moments in Electron Excitation

    Angewandte Chemie International Edition · 2022-09-10

    Zhenhua Li, Anmin Zhang, Hong‐Gang Luo

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  49. The Microscopic Origin of Second Harmonic Generation Response: The Spatial Structure of Instantaneous Dipole Moments in Electron Excitation

    Angewandte Chemie · 2022-09-10

    Zhenhua Li, Anmin Zhang, Hong‐Gang Luo

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  50. Ba3.75MgB7O14F2.5: A Mixed Alkaline-Earth Metal Borate Fluoride with Short Ultraviolet Cutoff Edge and Large Birefringence

    Inorganic Chemistry · 2023-09-08

    Yunjie Bai, Xinyue Wang, Hongbo Huang, Danyang Dou, Cheng Chen, Bingbing Zhang, Ying Wang

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