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RESEARCH PAPER · RSC Advances · 2020

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

Minghao Jia, Xiyue Cheng, Myung‐Hwan Whangbo, Maochun Hong, Shuiquan Deng

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Second harmonic generation responses of KH 2 PO 4 : importance of K and breaking down of Kleinman symmetryOriginalA Series of Pentanary Salt-Inclusion Chalcogenoborates Containing a B12Q12 (Q = S, Se) Cluster Exhibiting a Kleinman-Forbidden Frequency-Doubling Effect25Detection of Sub‐Terahertz Raman Response and Nonlinear Optical Effects for Luminescent Yb(III) Complexes31The Microscopic Origin of Second Harmonic Generation Response: The Spatial Structure of Instantaneous Dipole Moments in Electron Excitation9The Microscopic Origin of Second Harmonic Generation Response: The Spatial Structure of Instantaneous Dipole Moments in Electron Excitation1Electronic structures and optical spectra of KDP crystals with Sp doping defects: a first-principles study4Study on the optical properties and electronic structures of Ba-doped KH 2 PO 4 crystals26First-principles evaluation of the second harmonic generation response of reference organic and inorganic crystals8Electronic structures and optical properties of defective KDP with V-doped: A first-principles study19Computational study of self-trapped hole in KH2PO4–Si crystal13Study on the electronic structures and optical properties of Ca-doped KH2PO4 crystal10(TeCl) 4 (TiCl 4 ) with isolated Te 4 Cl 16 and TiCl 4 molecules and second-harmonic-generation4Insight into the Damage Mechanism of KH 2PO 4 Crystals with Bak-Sip by Hybrid Density Functional Theory0Exploring low-temperature dynamics in triple perovskite ruthenates using nonlinear dielectric susceptibility measurements1Computational study of K vacancy with an H interstitial defect in KH2PO4 crystal1First-principles study of oxygen defects in KH2PO4 crystal1The electronic and optical properties of Al interstitial defects in KH2PO4 crystal: First principles study12Mixed Organic Cation in Chiral Two-Dimensional Organic–Inorganic Hybrid Metal Halides─An Ab Initio Study of Nonlinear Optical (NLO) Properties10Insight into the damage mechanism of KH2PO4 crystals with BaK-SiP by hybrid density functional theory4Study on the effects caused by defect LaK in KH2PO4 crystal5Influence of Ca-substituted K-induced cluster defects on the electronic structure and optical properties of KDP crystals4First-principles study on the optical and electronic properties of YK defects in KH2PO4 crystals1Study on the Properties of Al Substitute for K Defects in KH2PO4 Crystals: First-Principles Study9Equatorial–Axial Conformational Dynamics Enabling Thermoresponsive SHG Switch in a Homochiral Hybrid Compound7Evolution of intrinsic defect density in UV laser conditioning at the KDP crystal stress affected zone and its role in improving the laser induced damage threshold13Theoretical prediction of cluster configuration transitions and electro-optical properties of Y P defects in KH 2 PO 4 via density functional theory5Mechanistic Study of LIDT Reduction in KH2PO4 With Yi Predicted by Density Functional Theory1Optically Nonlinear Structures in Glass by Electron Lithography: Direct Writing2Study on point defects and La doping in KH2PO4 crystal from combined first-principles4The Effects of the Interstitial Cai on the Electronic Structure and Laser Damage for KDP Crystals: A First‐Principles Study3Theory of polarization-switchable electrical conductivity anisotropy in piezoelectric and ferroelectric semiconductors0Optical properties and electronic structures of ZnK in KDP crystals: First-principles study3Study on the Fe P Defects in KH 2 PO 4 Crystals1First-principles study on the KDP crystals with point defect Tip3Study on Trapped Holes in Ti‐Doped Potassium Dihydrogen Phosphate Crystals1Hydrogen modes in KH 2 PO 4 under pressure from ab initio calculations and inelastic neutron scattering1Study on the properties of Cu substitute for K defect in KDP crystals: A first-principles method1Mechanistic investigation of cluster defect ZnK+VH on laser-induced damage threshold in KH2PO4 crystals1Study on the effect of defect cluster Cu K - V H on laser damage threshold in KDP crystals0First-principles study on the Ti interstitial defects in potassium dihydrogen phosphate crystals1Halide anion-mediated crystal structure engineering in guanidinoacetic acid halides for tunable birefringence0Synergism of [C 2 N 4 H 7 S] cations and anionic modulators: tailoring second-order nonlinear optics and birefringence in organic–inorganic crystals6Zn interstitial defects in KH 2 PO 4 : a first-principles study of optical and electronic properties0First-principles investigation of Fe substitution effects on ferroelectric KH2PO4 crystals0Accelerating the discovery of athermal deep-ultraviolet nonlinear optical crystals via physics-informed herarchical graph learning1The role of TiK defects in the laser-induced damage threshold of KDP crystals: insights from first-principles calculations0Ordered Polar Topological Domains Enabling Giant Second‐Harmonic Generation in Ferroelectric Nematic Liquid Crystals0Damage mechanisms of Pb substitution at K sites in KH 2 PO 4 crystals: a hybrid density functional theory study0Oxygen vacancy-strain interactions in KDP crystals: modulation of electronic, mechanical and optical properties0Machine-Learning Discovery of Metal–Organic Framework Crystals for Second-Harmonic Generation0

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  1. A Series of Pentanary Salt-Inclusion Chalcogenoborates Containing a B12Q12 (Q = S, Se) Cluster Exhibiting a Kleinman-Forbidden Frequency-Doubling Effect

    Inorganic Chemistry · 2021-02-09

    Shanshan Han, Wen‐Dong Yao, Su‐Xin Yu, Yueling Sun, Anhua Gong, Sheng‐Ping Guo

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  2. Detection of Sub‐Terahertz Raman Response and Nonlinear Optical Effects for Luminescent Yb(III) Complexes

    Advanced Optical Materials · 2021-11-01

    Kunal Kumar, Olaf Stefańczyk, Koji Nakabayashi, Kenta Imoto, Yurie Oki, Shin‐ichi Ohkoshi

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  3. 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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  4. 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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  5. Electronic structures and optical spectra of KDP crystals with Sp doping defects: a first-principles study

    Physical Chemistry Chemical Physics · 2023-01-01

    Liying Yang, Tingyu Liu, Jinsong Jiang, Wenqi Song

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  6. Study on the optical properties and electronic structures of Ba-doped KH 2 PO 4 crystals

    CrystEngComm · 2023-01-01

    Hao Hu, Wei Hong, Tingyu Liu, Longfeng Zhao, Jiachen Zhu

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  7. First-principles evaluation of the second harmonic generation response of reference organic and inorganic crystals

    The Journal of Chemical Physics · 2023-01-17

    François Mairesse, Lorenzo Maschio, Benoît R. Champagne

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  8. Electronic structures and optical properties of defective KDP with V-doped: A first-principles study

    Vacuum · 2023-08-19

    Wenqi Song, Wei Hong, Tingyu Liu, Jinsong Jiang, Liying Yang

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  9. Computational study of self-trapped hole in KH2PO4–Si crystal

    Journal of Physics and Chemistry of Solids · 2023-10-09

    Huanhuan Liu, Huanhuan Liu, Wei Hong, Tingyu Liu, Zijiang Yang, Zijiang Yang

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  10. Study on the electronic structures and optical properties of Ca-doped KH2PO4 crystal

    Materials Today Communications · 2023-11-02

    Longfeng Zhao, Tingyu Liu, Hao Hu, Jiachen Zhu

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  11. (TeCl) 4 (TiCl 4 ) with isolated Te 4 Cl 16 and TiCl 4 molecules and second-harmonic-generation

    Dalton Transactions · 2024-01-01

    Maxime A. Bonnin, Klaus Beier, Lkhamsuren Bayarjargal, Björn Winkler, Claus Feldmann

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  12. Insight into the Damage Mechanism of KH 2PO 4 Crystals with Bak-Sip by Hybrid Density Functional Theory

    SSRN Electronic Journal · 2024-01-01

    Hao Hu, Wei Hong, Tingyu Liu, Longfeng Zhao, Jiachen Zhu

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  13. Exploring low-temperature dynamics in triple perovskite ruthenates using nonlinear dielectric susceptibility measurements

    Journal of Applied Physics · 2024-03-12

    Shruti Chakravarty, Sunil Nair

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  14. Computational study of K vacancy with an H interstitial defect in KH2PO4 crystal

    Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2024-05-27

    Jinsong Jiang, Tingyu Liu, Liying Yang, Wenqi Song

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  15. First-principles study of oxygen defects in KH2PO4 crystal

    Materials Today Communications · 2024-06-03

    Jinsong Jiang, Wei Hong, Tingyu Liu, Wenqi Song, Liying Yang

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  16. The electronic and optical properties of Al interstitial defects in KH2PO4 crystal: First principles study

    Computational Materials Science · 2024-06-15

    Jianghai Wang, Wei Hong, Tingyu Liu, Lu Xu, Huifang Li

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  17. Mixed Organic Cation in Chiral Two-Dimensional Organic–Inorganic Hybrid Metal Halides─An Ab Initio Study of Nonlinear Optical (NLO) Properties

    The Journal of Physical Chemistry C · 2024-06-27

    Xiyue Cheng, S. Muthukrishnan, Hanxiang Mi, Shuiquan Deng, Goncagül Serdaroğlu, Ravindran Vidya, Alessandro Stroppa

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  18. Insight into the damage mechanism of KH2PO4 crystals with BaK-SiP by hybrid density functional theory

    Materials Today Communications · 2024-07-04

    Hao Hu, Wei Hong, Tingyu Liu, Longfeng Zhao, Jiachen Zhu

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  19. Study on the effects caused by defect LaK in KH2PO4 crystal

    Materials Science in Semiconductor Processing · 2024-08-20

    Huifang Li, Wei Hong, Tingyu Liu, Lu Xu, Jianghai Wang

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  20. Influence of Ca-substituted K-induced cluster defects on the electronic structure and optical properties of KDP crystals

    Physica Scripta · 2024-08-30

    Longfeng Zhao, Wei Hong, Tingyu Liu, Hao Hu, Jiachen Zhu

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  21. First-principles study on the optical and electronic properties of YK defects in KH2PO4 crystals

    Materials Today Communications · 2024-09-06

    Xu Lu, Wei Hong, Tingyu Liu, Huifang Li, Jianghai Wang

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  22. Study on the Properties of Al Substitute for K Defects in KH2PO4 Crystals: First-Principles Study

    The Journal of Physical Chemistry C · 2024-09-06

    Jianghai Wang, Wei Hong, Tingyu Liu, Huifang Li, Lu Xiong Xu

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  23. Equatorial–Axial Conformational Dynamics Enabling Thermoresponsive SHG Switch in a Homochiral Hybrid Compound

    ACS Applied Optical Materials · 2024-12-09

    Ming‐Yu Guo, Mao-Fan Li, Xiaoxian Chen, Wei‐Jian Xu, Wei‐Xiong Zhang

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  24. Evolution of intrinsic defect density in UV laser conditioning at the KDP crystal stress affected zone and its role in improving the laser induced damage threshold

    Journal of Materials Chemistry C · 2025-01-01

    Jianrui Hu, Zhaoyang Yin, Jian Ping Cheng, Jixiang Chen, Linjie Zhao, Hongqin Lei, Guang Chen, Mingjun Chen

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  25. Theoretical prediction of cluster configuration transitions and electro-optical properties of Y P defects in KH 2 PO 4 via density functional theory

    Physical Chemistry Chemical Physics · 2025-01-01

    Xu Lu, Wei Hong, Tingyu Liu, Huifang Li, Jianghai Wang

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  26. Mechanistic Study of LIDT Reduction in KH2PO4 With Yi Predicted by Density Functional Theory

    Journal of Computational Chemistry · 2025-02-21

    Xu Lu, Wei Hong, Tingyu Liu, Huifang Li, Jianghai Wang

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  27. Optically Nonlinear Structures in Glass by Electron Lithography: Direct Writing

    ACS Photonics · 2025-03-19

    Sergey A. Scherbak, A. N. Terpitskiy, Ilya Reshetov, Igor V. Reduto, V. P. Kaasik, Valentina V. Zhurikhina, Andrey A. Lipovskii

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  28. Study on point defects and La doping in KH2PO4 crystal from combined first-principles

    Journal of Solid State Chemistry · 2025-04-21

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  29. The Effects of the Interstitial Cai on the Electronic Structure and Laser Damage for KDP Crystals: A First‐Principles Study

    Crystal Research and Technology · 2025-04-26

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  30. Theory of polarization-switchable electrical conductivity anisotropy in piezoelectric and ferroelectric semiconductors

    Physical review. B./Physical review. B · 2025-06-30

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  31. Optical properties and electronic structures of ZnK in KDP crystals: First-principles study

    Materials Science in Semiconductor Processing · 2025-07-15

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  32. Study on the Fe P Defects in KH 2 PO 4 Crystals

    physica status solidi (b) · 2025-08-12

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  33. First-principles study on the KDP crystals with point defect Tip

    Physica Scripta · 2025-09-01

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  34. Study on Trapped Holes in Ti‐Doped Potassium Dihydrogen Phosphate Crystals

    physica status solidi (RRL) - Rapid Research Letters · 2025-09-14

    Fang Xie, Wei Hong, Tingyu Liu, Yukun Ren, Ning Meng

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  35. Hydrogen modes in KH 2 PO 4 under pressure from ab initio calculations and inelastic neutron scattering

    Physical review. B./Physical review. B · 2025-10-09

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  36. Study on the properties of Cu substitute for K defect in KDP crystals: A first-principles method

    Physica B Condensed Matter · 2025-10-10

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  37. Mechanistic investigation of cluster defect ZnK+VH on laser-induced damage threshold in KH2PO4 crystals

    Materials Science in Semiconductor Processing · 2025-10-28

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  38. Study on the effect of defect cluster Cu K - V H on laser damage threshold in KDP crystals

    Physica Scripta · 2025-12-01

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  39. First-principles study on the Ti interstitial defects in potassium dihydrogen phosphate crystals

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  40. Halide anion-mediated crystal structure engineering in guanidinoacetic acid halides for tunable birefringence

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  41. Synergism of [C 2 N 4 H 7 S] cations and anionic modulators: tailoring second-order nonlinear optics and birefringence in organic–inorganic crystals

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  42. Zn interstitial defects in KH 2 PO 4 : a first-principles study of optical and electronic properties

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  43. First-principles investigation of Fe substitution effects on ferroelectric KH2PO4 crystals

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  44. Accelerating the discovery of athermal deep-ultraviolet nonlinear optical crystals via physics-informed herarchical graph learning

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  45. The role of TiK defects in the laser-induced damage threshold of KDP crystals: insights from first-principles calculations

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  47. Damage mechanisms of Pb substitution at K sites in KH 2 PO 4 crystals: a hybrid density functional theory study

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  48. Oxygen vacancy-strain interactions in KDP crystals: modulation of electronic, mechanical and optical properties

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  49. Machine-Learning Discovery of Metal–Organic Framework Crystals for Second-Harmonic Generation

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