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RESEARCH PAPER · Journal of Physics and Chemistry of Solids · 2013

DFT-based ab initio study of dielectric and optical properties of bulk Li2B3O4F3 and Li2B6O9F2

Bohdan V. Andriyevsky, Thomas Pilz, J. Yeon, P. Shiv Halasyamani, K. Doll, Martin Jansen

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DFT-based ab initio study of dielectric and optical properties of bulk Li2B3O4F3 and Li2B6O9F2OriginalLinear correlations of formation enthalpies/bulk modules and atomic volumes observed in Pt–Zr compounds by ab initio calculation6An outstanding second-harmonic generation material BiB 2 O 4 F: exploiting the electron-withdrawing ability of fluorine92Frequency-Doubling Oxide Fluorides, Borate Fluorides, and Fluorooxoborates9The plane-wave DFT investigations into the structure and the 11B solid-state NMR parameters of lithium fluorooxoborates5Fluorooxoborates: Beryllium‐Free Deep‐Ultraviolet Nonlinear Optical Materials without Layered Growth892Fluorooxoborates: Beryllium‐Free Deep‐Ultraviolet Nonlinear Optical Materials without Layered Growth99Viewpoint: Inorganic Materials for UV and Deep-UV Nonlinear-Optical Applications207The First Alkaline‐Earth Fluorooxoborate Ba[B4O6F2]—Characterisation and Doping with Eu2+95A Fluorooxosilicophosphate with an Unprecedented SiO2F4 Species56A Fluorooxosilicophosphate with an Unprecedented SiO2F4 Species5Sn[B2O3F2]—The First Tin Fluorooxoborate as Possible NLO Material102Fluorooxoborates: Ushering in a New Era of Deep Ultraviolet Nonlinear Optical Materials102Nonlinear Optical Properties of Mixed Oxide Crystals CsNbMoO6 and CsTaMoO6: A Periodic CPHF/KS Study4The first lithium difluorophosphate LiPO 2 F 2 with a neutral polytetrahedral microporous architecture35Emergent Deep‐Ultraviolet Nonlinear Optical Candidates324Neue Kandidaten für die nichtlineare Optik im Tief‐UV‐Bereich43Recent advances of oxyfluorides for nonlinear optical applications69A computational estimation on structural, electronic, elastic, optic and dynamic properties of Li2TlA (A=Sb and Bi): First-principles calculations12Hierarchical Modulation of Optical Anisotropy Driven by Metal Cation Polyhedra in Fluorooxoborates MIIB4O6F2 (MII=Be, Mg, Pb, Zn, Cd)6Deep dive into machine learning density functional theory for materials science and chemistry110Crystal-Structure Prediction and Experimental Investigation of the Polymorphic Lanthanum Fluoride Selenides LaFSe and La 2 F 4 Se13Machine-Learning for Static and Dynamic Electronic Structure Theory1Band-Gap Engineering and Unusual Behavior of Electronic Properties during Anion Substitution of Sulfur in LaFSe13Fluorine-driven materials design of novel deep-ultraviolet nonlinear optical crystal materials: Research progress and challenges6Anion ratio-directed design of CaB 4 O 5 F 4 and CaB 6 O 8 F 4 : [BO 3 ]/[BO 2 F 2 ] hybridization tailoring deep-ultraviolet nonlinear optical performance2Computational design of new DUV NLO fluorooxoborates with [BO 3 ] : [BO 3 F] = 2 : 1 via an anionic framework dimensionality-fixed strategy0

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26 direct citing papers saved.

  1. Linear correlations of formation enthalpies/bulk modules and atomic volumes observed in Pt–Zr compounds by ab initio calculation

    Transactions of Nonferrous Metals Society of China · 2013-12-01

    Xue Feng Bai, Jia-hao Li, Ye Dai, Bai-xin Liu

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  2. An outstanding second-harmonic generation material BiB 2 O 4 F: exploiting the electron-withdrawing ability of fluorine

    Inorganic Chemistry Frontiers · 2014-12-26

    Rihong Cong, Ying Wang, Lei Kang, Zhengyang Zhou, Zheshuai Lin, Tao Yang

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  3. Frequency-Doubling Oxide Fluorides, Borate Fluorides, and Fluorooxoborates

    Elsevier eBooks · 2016-01-01

    Shilie Pan, Y. Wang, Kenneth Reinhard Poeppelmeier

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  4. The plane-wave DFT investigations into the structure and the 11B solid-state NMR parameters of lithium fluorooxoborates

    Chemical Physics Letters · 2016-10-28

    Jiřı́ Czernek, Jiřı́ Brus

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  5. Fluorooxoborates: Beryllium‐Free Deep‐Ultraviolet Nonlinear Optical Materials without Layered Growth

    Angewandte Chemie International Edition · 2017-03-02

    Bingbing Zhang, Guoqiang Q. Shi, Zhihua Yang, Fangfang Zhang, Shilie Pan

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  6. Fluorooxoborates: Beryllium‐Free Deep‐Ultraviolet Nonlinear Optical Materials without Layered Growth

    Angewandte Chemie · 2017-03-02

    Bingbing Zhang, Guoqiang Q. Shi, Zhihua Yang, Fangfang Zhang, Shilie Pan

    Read original paper ↗ ·

  7. Viewpoint: Inorganic Materials for UV and Deep-UV Nonlinear-Optical Applications

    Inorganic Chemistry · 2017-09-26

    P. Shiv Halasyamani, Weiguo Zhang

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  8. The First Alkaline‐Earth Fluorooxoborate Ba[B4O6F2]—Characterisation and Doping with Eu2+

    Chemistry - A European Journal · 2017-11-03

    Stephan G. Jantz, Florian Pielnhofer, Leo van Wüllen, Richard Weihrich, Martin J. Schäfer, Henning A. Höppe

    Read original paper ↗ ·

  9. A Fluorooxosilicophosphate with an Unprecedented SiO2F4 Species

    Angewandte Chemie International Edition · 2018-06-05

    Guopeng Han, Bing‐Hua Lei, Zhihua Yang, Ying Wang, Shilie Pan

    Read original paper ↗ ·

  10. A Fluorooxosilicophosphate with an Unprecedented SiO2F4 Species

    Angewandte Chemie · 2018-06-05

    Guopeng Han, Bing‐Hua Lei, Zhihua Yang, Ying Wang, Shilie Pan

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  11. Sn[B2O3F2]—The First Tin Fluorooxoborate as Possible NLO Material

    Advanced Optical Materials · 2018-06-25

    Stephan G. Jantz, Marwin Dialer, Lkhamsuren Bayarjargal, Björn Winkler, Leo van Wüllen, Florian Pielnhofer, Jakoah Brgoch, Richard Weihrich, Henning A. Höppe

    Read original paper ↗ ·

  12. Fluorooxoborates: Ushering in a New Era of Deep Ultraviolet Nonlinear Optical Materials

    Chemistry - A European Journal · 2018-07-19

    Guopeng Han, Ying Wang, Bingbing Zhang, Shilie Pan

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  13. Nonlinear Optical Properties of Mixed Oxide Crystals CsNbMoO6 and CsTaMoO6: A Periodic CPHF/KS Study

    The Journal of Physical Chemistry C · 2018-09-29

    Liubov A. Varlamova, Stanislav K. Ignatov, Diana Georgievna Fukina, A. A. Konakov, Artëm E. Masunov, E. V. Suleymanov

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  14. The first lithium difluorophosphate LiPO 2 F 2 with a neutral polytetrahedral microporous architecture

    Chemical Communications · 2019-01-01

    Guopeng Han, Ying Wang, Hao Li, Zhihua Yang, Shilie Pan

    Read original paper ↗ ·

  15. Emergent Deep‐Ultraviolet Nonlinear Optical Candidates

    Angewandte Chemie International Edition · 2019-12-10

    Miriding Mutailipu, Shilie Pan

    Read original paper ↗ ·

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

    Angewandte Chemie · 2019-12-10

    Miriding Mutailipu, Shilie Pan

    Read original paper ↗ ·

  17. Recent advances of oxyfluorides for nonlinear optical applications

    Inorganic Chemistry Frontiers · 2021-01-01

    Shuo Bai, Dan Wang, Hongkun Liu, Ying Wang

    Read original paper ↗ ·

  18. A computational estimation on structural, electronic, elastic, optic and dynamic properties of Li2TlA (A=Sb and Bi): First-principles calculations

    Materials Science in Semiconductor Processing · 2021-11-05

    Emel Kılıt Dogan, Sinem Erden Gülebağlan

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  19. Hierarchical Modulation of Optical Anisotropy Driven by Metal Cation Polyhedra in Fluorooxoborates MIIB4O6F2 (MII=Be, Mg, Pb, Zn, Cd)

    Chemistry - A European Journal · 2021-12-27

    Shan Shu, Junben Huang, Chenhui Hu, Shilie Pan, Zhihua Yang

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  20. Deep dive into machine learning density functional theory for materials science and chemistry

    Physical Review Materials · 2022-04-05

    Lenz Fiedler, Karan Shah, Michael Bußmann, Attila Cangi

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  21. Crystal-Structure Prediction and Experimental Investigation of the Polymorphic Lanthanum Fluoride Selenides LaFSe and La 2 F 4 Se

    Crystal Growth & Design · 2022-11-24

    Constantin Buyer, Hagen Grossholz, Sarah Wolf, Dejan Zagorac, Jelena Zagorac, Johann Christian Schön, Thomas Schleid

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  22. Machine-Learning for Static and Dynamic Electronic Structure Theory

    Challenges and advances in computational chemistry and physics · 2023-01-01

    Lenz Fiedler, Karan Shah, Attila Cangi

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  23. Band-Gap Engineering and Unusual Behavior of Electronic Properties during Anion Substitution of Sulfur in LaFSe

    Crystal Growth & Design · 2024-02-02

    Dejan Zagorac, Constantin Buyer, Jelena Zagorac, Tamara Škundrić, Johann Christian Schön, Thomas Schleid

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  24. Fluorine-driven materials design of novel deep-ultraviolet nonlinear optical crystal materials: Research progress and challenges

    Chinese Science Bulletin (Chinese Version) · 2024-07-01

    Zhihua Yang, Shilie Pan

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  25. Anion ratio-directed design of CaB 4 O 5 F 4 and CaB 6 O 8 F 4 : [BO 3 ]/[BO 2 F 2 ] hybridization tailoring deep-ultraviolet nonlinear optical performance

    Journal of Materials Chemistry C · 2025-01-01

    Ke Li, Abudukadi Tudi, Congwei Xie, Wenqi Jin, Linlin Liu, Miriding Mutailipu, Kenneth Reinhard Poeppelmeier, Fangfang Zhang, Zhihua Yang, Shilie Pan

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  26. Computational design of new DUV NLO fluorooxoborates with [BO 3 ] : [BO 3 F] = 2 : 1 via an anionic framework dimensionality-fixed strategy

    Dalton Transactions · 2026-01-01

    Yajie Qi, Kewang Zhang, Xin Su, Abudukadi Tudi, Wenqi Jin, Congwei Xie

    Read original paper ↗ ·
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