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RESEARCH PAPER · Journal of Physics Condensed Matter · 2011

Electronic structures and optical properties of Ca5(BO3)3F: a systematical first-principles study

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42 direct citing works

Electronic structures and optical properties of Ca5(BO3)3F: a systematical first-principles studyOriginalSynthesis, structure, and characterization of a new promising nonlinear optical crystal: Cd5(BO3)3F42Sr 4 B 10 O 18 (OH) 2 ·2H 2 O: a new UV nonlinear optical material with a [B 10 O 23 ] 16− building block53β-BaGa[B 4 O 8 (OH)](H 2 O) and Ba 4 Ga[B 10 O 18 (OH) 5 ](H 2 O): new barium galloborates featuring unusual [B 4 O 8 (OH)] 5− and [B 10 O 18 (OH) 5 ] 11− clusters26Contributions of Correlated Acentric Atomic Displacements to the Nonlinear Second Harmonic Generation and Response26The interaction between cations and anionic groups inducing SHG enhancement in a series of apatite-like crystals: A first-principles study23Synthesis and optical properties of the first lead borate bromide with isolated BO 3 groups: Pb 2 Ba 3 (BO 3 ) 3 Br26Predicting and Designing Optical Properties of Inorganic Materials71Series of SHG Materials Based on Lanthanide Borate–Acetate Mixed Anion Compounds39Experimental and ab initio studies of Cd 5 (BO 3 ) 3 Cl: the first cadmium borate chlorine NLO material with isolated BO 3 groups21DFT-Based Comparative Study about the Influence of Fluorine and Hydroxyl Anions on Opto-Electric Properties of Borate Crystals: Choice for Better Anion13Ab Initio Investigation of Vibrational, Optical and Thermodynamics Properties of Yttrium Arsenide7Color-Tunable Luminescence Properties of Bi3+ in Ca5(BO3)3F via Changing Site Occupation and Energy Transfer196Effect of halogens doping on transparent conducting properties of SnO2 rutile: an ab initio investigation15Materials with honeycomb structures for gate dielectrics in two-dimensional Field Effect Transistors – An ab initio study7Light absorption optimizing in (La0.25Bi0.75)2FeCrO6 active layers: GGA + U study2Pb 10 O 4 (BO 3 ) 3 I 3 : a new noncentrosymmetric oxyborate iodide synthesized by the straightforward hydrothermal method6Uncovering a Functional Motif of Nonlinear Optical Materials by In Situ Electron Density and Wavefunction Studies Under Laser Irradiation39Uncovering a Functional Motif of Nonlinear Optical Materials by In Situ Electron Density and Wavefunction Studies Under Laser Irradiation1Toward the Enhancement of Critical Performance for Deep-Ultraviolet Frequency-Doubling Crystals Utilizing Covalent Tetrahedra137Structure-performance relationship in tri-coordinated nonlinear optical materials toward optimal second harmonic generation and phase matching31Theoretical study of borate nonlinear optical crystals in low symmetry10

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  1. Synthesis, structure, and characterization of a new promising nonlinear optical crystal: Cd5(BO3)3F

    CrystEngComm · 2013-01-01

    Guohong Zou, Liyuan Zhang, Ning Ye

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  2. Sr 4 B 10 O 18 (OH) 2 ·2H 2 O: a new UV nonlinear optical material with a [B 10 O 23 ] 16− building block

    Journal of Materials Chemistry C · 2013-10-23

    Fangyuan Zhang, Fangyuan Zhang, Qun Jing, Fangfang Zhang, Fangfang Zhang, Shilie Pan, Zhihua Yang, Jian Wei Han, Min Zhang, Shujuan Han

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  3. β-BaGa[B 4 O 8 (OH)](H 2 O) and Ba 4 Ga[B 10 O 18 (OH) 5 ](H 2 O): new barium galloborates featuring unusual [B 4 O 8 (OH)] 5− and [B 10 O 18 (OH) 5 ] 11− clusters

    RSC Advances · 2014-01-01

    Hui Yang, Chun‐Li Hu, Jun‐Ling Song, Jiang‐Gao Mao

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  4. Contributions of Correlated Acentric Atomic Displacements to the Nonlinear Second Harmonic Generation and Response

    ACS Photonics · 2014-01-08

    Antonio Cammarata, James M. Rondinelli

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  5. 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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  6. 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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  7. Predicting and Designing Optical Properties of Inorganic Materials

    Annual Review of Materials Research · 2015-02-24

    James M. Rondinelli, Emmanouil Kioupakis

    Read original paper ↗ ·
  8. Series of SHG Materials Based on Lanthanide Borate–Acetate Mixed Anion Compounds

    Inorganic Chemistry · 2015-07-21

    Hui Yang, Chun‐Li Hu, Xiang Xu, Jiang‐Gao Mao

    Read original paper ↗ ·
  9. 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

    Read original paper ↗ ·
  10. DFT-Based Comparative Study about the Influence of Fluorine and Hydroxyl Anions on Opto-Electric Properties of Borate Crystals: Choice for Better Anion

    Inorganic Chemistry · 2017-04-27

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

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  11. Ab Initio Investigation of Vibrational, Optical and Thermodynamics Properties of Yttrium Arsenide

    Journal of Electronic Materials · 2017-06-07

    Shivam Kansara, Deobrat Singh, Sanjeev Kumar Gupta, Yogesh Sonvane

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  12. Color-Tunable Luminescence Properties of Bi3+ in Ca5(BO3)3F via Changing Site Occupation and Energy Transfer

    Chemistry of Materials · 2017-09-15

    Xue Li, Panlai Li, Zhijun Wang, Simin Liu, Qi Bao, Xiangyu Meng, Keliang Qiu, Yuebin Li, Zhiqiang Li, Zhiping Yang

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  13. Effect of halogens doping on transparent conducting properties of SnO2 rutile: an ab initio investigation

    Optical and Quantum Electronics · 2017-12-06

    Amine Slassi, Maryama Hammi, Zakariae Oumekloul, A. Nid-bahami, M. Arejdal, Younes Ziat, Omar El Rhazouani

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  14. Materials with honeycomb structures for gate dielectrics in two-dimensional Field Effect Transistors – An ab initio study

    Ceramics International · 2018-07-21

    Liora Teitz, Maytal Caspary Toroker

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  15. Light absorption optimizing in (La0.25Bi0.75)2FeCrO6 active layers: GGA + U study

    Indian Journal of Physics · 2018-09-03

    Menouer Bennaoum, H. Abid, Boualem Merabet, Amin Lakhal, P. Raics

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  16. Pb 10 O 4 (BO 3 ) 3 I 3 : a new noncentrosymmetric oxyborate iodide synthesized by the straightforward hydrothermal method

    Dalton Transactions · 2019-01-01

    Jinjie Zhou, Hongping Wu, Hongwei Yu, Zhanggui Hu, Yicheng Wu

    Read original paper ↗ ·
  17. Uncovering a Functional Motif of Nonlinear Optical Materials by In Situ Electron Density and Wavefunction Studies Under Laser Irradiation

    Angewandte Chemie International Edition · 2021-03-22

    Xiao‐Ming Jiang, Shujuan Lin, Chao He, Bin‐Wen Liu, Guo‐Cong Guo

    Read original paper ↗ ·
  18. Uncovering a Functional Motif of Nonlinear Optical Materials by In Situ Electron Density and Wavefunction Studies Under Laser Irradiation

    Angewandte Chemie · 2021-03-22

    Xiao‐Ming Jiang, Shujuan Lin, Chao He, Bin‐Wen Liu, Guo‐Cong Guo

    Read original paper ↗ ·
  19. Toward the Enhancement of Critical Performance for Deep-Ultraviolet Frequency-Doubling Crystals Utilizing Covalent Tetrahedra

    Accounts of Materials Research · 2021-03-25

    Miriding Mutailipu, Zhihua Yang, Shilie Pan

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  20. Structure-performance relationship in tri-coordinated nonlinear optical materials toward optimal second harmonic generation and phase matching

    Coordination Chemistry Reviews · 2021-06-08

    Fengjuan Hou, Dajiang Mei, Mingjun Xia, Yuandong Wu

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  21. Theoretical study of borate nonlinear optical crystals in low symmetry

    Journal of the Optical Society of America B · 2022-05-11

    Rukang K. Li

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