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RESEARCH PAPER · Journal of Solid State Chemistry · 2016

Positive and negative contribution to birefringence in a family of carbonates: A Born effective charges analysis

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Positive and negative contribution to birefringence in a family of carbonates: A Born effective charges analysisOriginalRole of spin–orbit interaction on the nonlinear optical response of CsPbCO 3 F using DFT35A strategy for optical properties investigation in ABe 2 BO 3 F 2 (A=K, Rb, Cs) using finite field methods12The relationship between covalent bonds and the optical response in a nonpolar family ATeMoO 6 (A=Mg, Zn, Cd): A Berry-phase investigation14The linear and nonlinear optical response of CsGeX3 (X=Cl, Br, and I): The finite field and first-principles investigation26Adjustable optical nonlinearity in d 10 cations containing chalcogenides via dp hybridization interaction13Structure–Property Correlation Studies of Potassium 4,4′-Bis(dinitromethyl)-3,3′-azofurazanate: A Noncentrosymmetric Primary Explosive14Atom-Resolved Analysis of Birefringence of Nonlinear Optical Crystals by Bader Charge Integration55Emergent Deep‐Ultraviolet Nonlinear Optical Candidates324Neue Kandidaten für die nichtlineare Optik im Tief‐UV‐Bereich43Experimental and theoretical studies of the ternary thiophosphate PbPS 3 featuring ethane-like [P 2 S 6 ] 4− units15Large optical polarizability causing positive effects on the birefringence of planar-triangular BO 3 groups in ternary borates18Tellurium–oxygen group enhanced birefringence in tellurium phosphates: a first-principles investigation4NaPb2(CO3)2Fx(OH)1-x(0 < x ≤ 1): A new member of alkali-lead carbonate fluoride system with large birefringence3Borates: A Rich Source for Optical Materials1089Synergism of multiple functional chromophores significantly enhancing the birefringence in layered non-centrosymmetric chalcohalides20Distinctive modulation of optical anisotropy by halogens in α/β-Cd–P–X (X = Cl, Br, and I)2Finding Short-Wavelength Birefringent Crystals with Large Optical Anisotropy Activated by π-Conjugated [C(NH2)3] Units45Hydroxyfluorooxoborate Na[B3O3F2(OH)2]⋅[B(OH)3]: Optimizing the Optical Anisotropy with Heteroanionic Units for Deep Ultraviolet Birefringent Crystals146Hydroxyfluorooxoborate Na[B3O3F2(OH)2]⋅[B(OH)3]: Optimizing the Optical Anisotropy with Heteroanionic Units for Deep Ultraviolet Birefringent Crystals16A first-principle investigate about the different response of birefringence and SHG from AB3O6 (A = Bi, Sb) compounds5Enhancement of band gap and birefringence induced via π -conjugated chromophore with “tail effect”28Linear unit BN 2 : a novel birefringence-enhanced fundamental module with sp orbital hybridization9Rbcl·(H2seo3)2: A New Salt-Inclusion Selenite as a Promising Uv Birefringent Material0RbCl·(H2SeO3)2: A Salt-Inclusion Selenite Featuring Short UV Cut-Off Edge and Large Birefringence15A DFT engineering of double halide type perovskites Cs2SiCl6, Cs2GeCl6, Cs2SnCl6 for optoelectronic applications54Investigation of the Optical Spectra of Barium-Zinc (Aluminum) Fluoroborates and Barium-Zinc Fluorocarbonate from First Principles7Achieving great optical anisotropy with the well-directed alignment of π-conjugated groups due to hydrogen bonds9Exploration of antimony( iii ) oxyhalides via single-site substitution in quest of large birefringence10The enhanced bandgap and birefringence of rare-earth phosphates XPO 4 (X = Sc, Y, La, and Lu): a first-principles investigation7Nonlinear optical, dielectric, and piezoelectric properties of hexagonal fluorocarbonates ABCO3F (A: K, Rb, Cs; B: Mg, Ca, Sr, Zn, Cd, Pb) from first principles3[B3O3F4(OH)]2–: A Versatile Hydroxyfluorooxoborate Heteroanion Producing Compounds with Highly Tunable Optical Anisotropy19Exploration of the structure, electronic and optical properties of AB 2(PO3)5 polyphosphates: a first-principle approach3First-principles study of three isomers of the large birefringent crystal Sb4O4F4: electronic structure and optical properties0BaPb2(CO3)2F2: Enhancing Birefringence by a Multiunit Synergy Effect9LiV 3 Se 2 O 12 : A Promising Giant‐Birefringent Crystal Enabled by Significant Structural Distortion3Ba 4 CdGa 2 S 6 F 4 : A Chalcohalide Birefringent Crystal with Large Band Gap Designed by the Cation and Anion Cosubstitution Strategy2

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

    Physical Chemistry Chemical Physics · 2017-01-01

    E. Narsimha Rao, G. Vaitheeswaran, A.H. Reshak, S. Auluck

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  2. A strategy for optical properties investigation in ABe 2 BO 3 F 2 (A=K, Rb, Cs) using finite field methods

    Physica B Condensed Matter · 2018-04-26

    Hahaer Mushahali, Baoxia Mu, Qian Wang, Mamatrishat Mamat, Haibin Cao, Guang Yang, Qun Jing

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  3. The relationship between covalent bonds and the optical response in a nonpolar family ATeMoO 6 (A=Mg, Zn, Cd): A Berry-phase investigation

    Journal of Solid State Chemistry · 2018-04-26

    Qiaoqiao Zhang, Qun Jing, Haiming Duan, Haibin Cao

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  4. 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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  5. Adjustable optical nonlinearity in d 10 cations containing chalcogenides via dp hybridization interaction

    Dalton Transactions · 2019-01-01

    Jianian Cheng, Bing‐Hua Lei, Chen Zhou, Shilie Pan, Zhihua Yang

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  6. Structure–Property Correlation Studies of Potassium 4,4′-Bis(dinitromethyl)-3,3′-azofurazanate: A Noncentrosymmetric Primary Explosive

    The Journal of Physical Chemistry C · 2019-04-01

    E. Narsimha Rao, G. Vaitheeswaran

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

    The Journal of Physical Chemistry C · 2019-12-02

    Chensheng Lin, Anyi Zhou, Wen‐Dan Cheng, Ning Ye, Guoliang Chai

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  8. Emergent Deep‐Ultraviolet Nonlinear Optical Candidates

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    Miriding Mutailipu, Shilie Pan

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  9. Neue Kandidaten für die nichtlineare Optik im Tief‐UV‐Bereich

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  10. Experimental and theoretical studies of the ternary thiophosphate PbPS 3 featuring ethane-like [P 2 S 6 ] 4− units

    Dalton Transactions · 2020-01-01

    Peng Wang, Maierhaba Abudoureheman, Zhaohui Chen

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

    Dalton Transactions · 2020-01-01

    Xinyuan Zhou, Junben Huang, Gemei Cai, Heng-Wei Zhou, Yineng Huang, Xin Su

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  12. Tellurium–oxygen group enhanced birefringence in tellurium phosphates: a first-principles investigation

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    Pengyun Jin, Xuerui Shi, Xiuhua Cui, Yi Jiang, Qun Jing, Ming‐Hsien Lee, Mengqiu Long, Haibin Cao, Hanqin Ding

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  13. NaPb2(CO3)2Fx(OH)1-x(0 < x ≤ 1): A new member of alkali-lead carbonate fluoride system with large birefringence

    Journal of Solid State Chemistry · 2020-04-24

    Kaichuang Chen, Guang Peng, Chensheng Lin, Min Luo, Huixin Fan, Shunda Yang, Ning Ye

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  14. Borates: A Rich Source for Optical Materials

    Chemical Reviews · 2020-12-14

    Miriding Mutailipu, Kenneth Reinhard Poeppelmeier, Shilie Pan

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  15. Synergism of multiple functional chromophores significantly enhancing the birefringence in layered non-centrosymmetric chalcohalides

    Inorganic Chemistry Frontiers · 2020-12-23

    Junben Huang, Jianian Cheng, Bing‐Hua Lei, Zhonglei Wei, Shilie Pan, Zhihua Yang

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  16. Distinctive modulation of optical anisotropy by halogens in α/β-Cd–P–X (X = Cl, Br, and I)

    Dalton Transactions · 2021-01-01

    Kewang Zhang, Junben Huang, Zhikang Chen, Bei Zhang, Ming‐Hsien Lee, Jun Zhang

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  17. Finding Short-Wavelength Birefringent Crystals with Large Optical Anisotropy Activated by π-Conjugated [C(NH2)3] Units

    Crystal Growth & Design · 2021-02-03

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

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  18. Hydroxyfluorooxoborate Na[B3O3F2(OH)2]⋅[B(OH)3]: Optimizing the Optical Anisotropy with Heteroanionic Units for Deep Ultraviolet Birefringent Crystals

    Angewandte Chemie International Edition · 2021-06-21

    Congcong Jin, Xuping Shi, Hao Zeng, Shujuan Han, Zhen Chen, Zhihua Yang, Miriding Mutailipu, Shilie Pan

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  19. Hydroxyfluorooxoborate Na[B3O3F2(OH)2]⋅[B(OH)3]: Optimizing the Optical Anisotropy with Heteroanionic Units for Deep Ultraviolet Birefringent Crystals

    Angewandte Chemie · 2021-06-21

    Congcong Jin, Xuping Shi, Hao Zeng, Shujuan Han, Zhen Chen, Zhihua Yang, Miriding Mutailipu, Shilie Pan

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  20. A first-principle investigate about the different response of birefringence and SHG from AB3O6 (A = Bi, Sb) compounds

    Chemical Physics Letters · 2021-11-02

    Xuerui Shi, Qun Jing, Ming‐Hsien Lee, Haibin Cao, Mengqiu Long

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  21. Enhancement of band gap and birefringence induced via π -conjugated chromophore with “tail effect”

    Inorganic Chemistry Frontiers · 2021-11-12

    Wenbing Cai, Jiongquan Chen, Shilie Pan, Zhihua Yang

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  22. Linear unit BN 2 : a novel birefringence-enhanced fundamental module with sp orbital hybridization

    RSC Advances · 2022-01-01

    Jianbang Chen, Mengfan Wu, Jie Zhang, Xuchu Huang

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  23. Rbcl·(H2seo3)2: A New Salt-Inclusion Selenite as a Promising Uv Birefringent Material

    SSRN Electronic Journal · 2022-01-01

    Huan Wang, Lili Liu, Zhaowei Hu, Junbo Wang, Mengmeng Zhu, Jiayue Xu

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  24. RbCl·(H2SeO3)2: A Salt-Inclusion Selenite Featuring Short UV Cut-Off Edge and Large Birefringence

    Inorganic Chemistry · 2022-12-23

    Huan Wang, Lili Liu, Zhaowei Hu, Junbo Wang, Mengmeng Zhu, Yu Meng, Jiayue Xu

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  25. A DFT engineering of double halide type perovskites Cs2SiCl6, Cs2GeCl6, Cs2SnCl6 for optoelectronic applications

    Solid State Communications · 2023-01-05

    Malik Shafqat Hayat, R.M. Arif Khalil

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  26. Investigation of the Optical Spectra of Barium-Zinc (Aluminum) Fluoroborates and Barium-Zinc Fluorocarbonate from First Principles

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  27. Achieving great optical anisotropy with the well-directed alignment of π-conjugated groups due to hydrogen bonds

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  28. Exploration of antimony( iii ) oxyhalides via single-site substitution in quest of large birefringence

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  29. The enhanced bandgap and birefringence of rare-earth phosphates XPO 4 (X = Sc, Y, La, and Lu): a first-principles investigation

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  30. 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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  31. [B3O3F4(OH)]2–: A Versatile Hydroxyfluorooxoborate Heteroanion Producing Compounds with Highly Tunable Optical Anisotropy

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

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  33. First-principles study of three isomers of the large birefringent crystal Sb4O4F4: electronic structure and optical properties

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  34. BaPb2(CO3)2F2: Enhancing Birefringence by a Multiunit Synergy Effect

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  35. LiV 3 Se 2 O 12 : A Promising Giant‐Birefringent Crystal Enabled by Significant Structural Distortion

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  36. Ba 4 CdGa 2 S 6 F 4 : A Chalcohalide Birefringent Crystal with Large Band Gap Designed by the Cation and Anion Cosubstitution Strategy

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