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Chuangtian Chen - One of the best experts on this subject based on the ideXlab platform.
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sr8mgb18o36 a new alkaline earth borate with a novel zero dimensional b18o36 18 anion ring
Inorganic Chemistry, 2013Co-Authors: Wenjiao Yao, Z. Lin, Hongwei Huang, Xingxing Jiang, Xiaoshan Wang, Chuangtian ChenAbstract:A new polyborate, Sr8MgB18O36, has been synthesized. Its crystal structure was determined from single-crystal X-ray diffraction data, and characterizations were made by differential scanning calorimetry, Fourier transform IR, UV–vis–near-IR diffuse-reflectance, and first-principles calculations. The structure of Sr8MgB18O36 contains a novel isolated Anionic Group—an 18-membered ring (B18O36)18–, which is the first found in borates.
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nasr3be3b3o9f4 a promising deep ultraviolet nonlinear optical material resulting from the cooperative alignment of the be3b3o12f 10 Anionic Group
ChemInform, 2012Co-Authors: Hongwei Huang, Xiaoyang Wang, Ran He, Naixia Zhai, Chuangtian ChenAbstract:Colorless crystals of the title compound as large as 20 x 20 x 10 mm are prepared by spontaneous crystallization using B2O3 and NaF as flux media.
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The prospect of beryllium–oxygen Group to search for new nonlinear optical crystals
Chemical Physics Letters, 2004Co-Authors: Z. Lin, Chuangtian Chen, Zhizhong Wang, Ming-hsien LeeAbstract:Abstract The prospect of beryllium–oxygen Anionic Group, especially (BeO 3 ) 4− Anionic Group, as the basic structural unit to search for new nonlinear optical (NLO) crystals is evaluated by Anionic Group theory and density functional theory. Our calculations reveal that the birefringence of the crystals containing only beryllium–oxygen Anionic Group is too small to satisfy the conditions of good NLO crystals for vacuum ultraviolet (VUV) applications, although the microscopic NLO coefficients of coplanar (BeO 3 ) 4− Group is comparable to that of (BO 3 ) 3− Group.
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Mechanism for linear and nonlinear optical effects in crystals of the Sr2Be2B2O7 family
Journal of Applied Physics, 2003Co-Authors: Z. Lin, Chuangtian Chen, Zhizhong Wang, Shyong K. Chen, Ming-hsien LeeAbstract:Electronic structure calculations of Sr2Be2B2O7 (SBBO) family crystals including Sr2Be2B2O7, BaAl2B2O7, and K2Al2B2O7 have been performed based on a plane-wave pseudopotential method. Moreover, the linear optical coefficients and the static second-harmonic generation (SHG) coefficients of BaAl2B2O7 and K2Al2B2O7 are calculated at the independent-particle level. The calculated refractive indices and SHG coefficients are in good agreement with experimental values. In addition, a real-space atom-cutting method is adopted to analyze the respective contributions of the cations and Anionic Group to optical response. The results show that in these crystals, when the radii of the cations increase, their contributions to the SHG effect become slightly more pronounced, however, the contributions to the SHG coefficients from the (BO3)3− and (AlO4)5− Anionic Groups are dominant and comparable.
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Mechanism for linear and nonlinear optical effects in monoclinic bismuth borate (BiB3O6) crystal
Journal of Applied Physics, 2001Co-Authors: Z. Lin, Chuangtian Chen, Zhizhong Wang, Ming-hsie LeeAbstract:Electronic structure calculations of BiB3O6 crystal from first principles are performed based on a plane-wave pseudopotential method. The linear refractive indices and the static second-harmonic generation (SHG) coefficients are also calculated by the SHG formula improved by our Group. The calculated values are in good agreement with the experimental values. A real-space atom-cutting method is adopted to analyze the respective contributions of the cation and Anionic Groups to the optical response. The results show that the contribution of the (BiO4)5− Anionic Group to the SHG coefficients is more pronounced than that of the (BO3)3− and (BO4)5− Groups.
Z. Lin - One of the best experts on this subject based on the ideXlab platform.
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A2BiI5O15 (A = K+ or Rb+): two new promising nonlinear optical materials containing [I3O9]3− bridging Anionic Groups
J. Mater. Chem. C, 2014Co-Authors: Huang Yin, Z. Lin, Xiang-gao Meng, Pifu Gong, Lei Yang, Xingguo Chen, Jingui QinAbstract:Two new alkali metal bismuth iodates, K2BiI5O15 and Rb2BiI5O15, have been synthesized by a hydrothermal method. They are isostructural with the same noncentrosymmetric (NCS) orthorhombic space Group Abm2 and contain a unique [I3O9]3− bridging Anionic Group. Their powders showed phase-matchable second-harmonic generation (SHG) effects 3 times that of KH2PO4 (KDP) and the laser-induced damage threshold values of 84 and 72 MW cm−2, respectively. They also exhibit a wide transparent range (up to 12 μm) and good thermal stability (450 °C).
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sr8mgb18o36 a new alkaline earth borate with a novel zero dimensional b18o36 18 anion ring
Inorganic Chemistry, 2013Co-Authors: Wenjiao Yao, Z. Lin, Hongwei Huang, Xingxing Jiang, Xiaoshan Wang, Chuangtian ChenAbstract:A new polyborate, Sr8MgB18O36, has been synthesized. Its crystal structure was determined from single-crystal X-ray diffraction data, and characterizations were made by differential scanning calorimetry, Fourier transform IR, UV–vis–near-IR diffuse-reflectance, and first-principles calculations. The structure of Sr8MgB18O36 contains a novel isolated Anionic Group—an 18-membered ring (B18O36)18–, which is the first found in borates.
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The development of new borate-based UV nonlinear optical crystals
Applied Physics B: Lasers and Optics, 2005Co-Authors: C. Chen, Z. Lin, Zhen WangAbstract:The developments of nonlinear optical (NLO) crystals in the last decade are reviewed from two aspects. In the theoretical part, on the ab initio plane-wave pseudopotential energy method, calculation of the optical responses, including the second harmonic generation coefficients, a computer-program package, and a real-space atom-cutting method are described and employed to evaluate the degree of approximation of the Anionic Group theory for nonlinear optical crystals. The ab initio method combined with the Anionic Group theory gives much more insight into the understanding of the relationship between the optical responses and microscopic structures of NLO crystals, borate-based NLO crystals in particular. In the experimental part, we describe how to use the Anionic Group theory method and an experimental evaluation system to develop a series of borate-based UV-NLO crystals such as KBe 2BO 3F 2 (KBBF) and K 2Al 2B 2O 7 (KABO). The capability of these new UV-NLO crystals in producing deep-UV harmonic output is evaluated and determined. Finally, recent advances in the generation of deep- and vacuum-UV harmonic output with these new NLO crystals are reported.
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The prospect of beryllium–oxygen Group to search for new nonlinear optical crystals
Chemical Physics Letters, 2004Co-Authors: Z. Lin, Chuangtian Chen, Zhizhong Wang, Ming-hsien LeeAbstract:Abstract The prospect of beryllium–oxygen Anionic Group, especially (BeO 3 ) 4− Anionic Group, as the basic structural unit to search for new nonlinear optical (NLO) crystals is evaluated by Anionic Group theory and density functional theory. Our calculations reveal that the birefringence of the crystals containing only beryllium–oxygen Anionic Group is too small to satisfy the conditions of good NLO crystals for vacuum ultraviolet (VUV) applications, although the microscopic NLO coefficients of coplanar (BeO 3 ) 4− Group is comparable to that of (BO 3 ) 3− Group.
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Mechanism for linear and nonlinear optical effects in crystals of the Sr2Be2B2O7 family
Journal of Applied Physics, 2003Co-Authors: Z. Lin, Chuangtian Chen, Zhizhong Wang, Shyong K. Chen, Ming-hsien LeeAbstract:Electronic structure calculations of Sr2Be2B2O7 (SBBO) family crystals including Sr2Be2B2O7, BaAl2B2O7, and K2Al2B2O7 have been performed based on a plane-wave pseudopotential method. Moreover, the linear optical coefficients and the static second-harmonic generation (SHG) coefficients of BaAl2B2O7 and K2Al2B2O7 are calculated at the independent-particle level. The calculated refractive indices and SHG coefficients are in good agreement with experimental values. In addition, a real-space atom-cutting method is adopted to analyze the respective contributions of the cations and Anionic Group to optical response. The results show that in these crystals, when the radii of the cations increase, their contributions to the SHG effect become slightly more pronounced, however, the contributions to the SHG coefficients from the (BO3)3− and (AlO4)5− Anionic Groups are dominant and comparable.
Shilie Pan - One of the best experts on this subject based on the ideXlab platform.
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Designing Three Fluorooxoborates with a Wide Transmittance Window by Anionic Group Substitution.
Inorganic chemistry, 2019Co-Authors: Dequan Jiang, Guopeng Han, Ying Wang, Zhihua Yang, Shilie PanAbstract:Three fluorooxoborates, K0.42Rb2.58B3O3F6 and M3B2PO5F4 (M = K, Cs), were designed and synthesized under the open system. One of the common features is that the title compounds consist of six-membered oxofluoride anions. The oxofluoride anions [B3O3F6]3– and [B2PO5F4]3– display structures similar to the boroxine [B3O6]3–. Anionic Group substitution using the [BO2F2]3– and [PO4]3– units can improve the optical property of the [B3O6]3– anion and help to generate a wide transmittance window.
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Evidence of “new hot spots” from determining the nonlinear optical behavior of materials: mechanistic studies of the vanadium borate crystal, Na3VO2B6O11
Physical chemistry chemical physics : PCCP, 2015Co-Authors: Zhihua Yang, Ying Wang, Shilie Pan, Ming-hsien Lee, Xiaoyun Fan, Zhenjun Huang, Bingbing ZhangAbstract:A novel mechanism for the nonlinear optical (NLO) effects of vanadium borate crystals, Na3VO2B6O11 (NVB), with distorted VO4 Groups was investigated. A comprehensive analysis of the structure–property relationship was performed by combining the experimental measurements, the electronic structures calculations, the SHG-weighted electron density and the real-space atom-contribution analysis to yield the linear and nonlinear optical properties. The contribution of a (VO4)3− Anionic Group to the second harmonic generation (SHG) response was more pronounced than that of the (BO3)3− Anionic Group, which plays a virtual role in the SHG effects in NVB. The Anionic (BO3)3− Groups make dominant contributions to the birefringence, whereas the contribution of the V5+ cations to these linear optical effects is negligible.
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pb4zn2b10o21 a congruently melting lead zinc borate with a novel b10o24 Anionic Group and an interesting pb4o12 chain
ChemInform, 2014Co-Authors: Shilie Pan, Bingbing Zhang, Shujuan Han, Lingyun Dong, Zhihua YangAbstract:The title compound is synthesized by solid state reaction of a stoichiometric mixture of PbO, ZnO, and H3BO3 (Pt crucible, 500 °C, 72 h).
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New type of complex alkali and alkaline earth metal borates with isolated (B12O24)(12-) Anionic Group
Dalton transactions (Cambridge England : 2003), 2014Co-Authors: Shilie Pan, Anqing Jiao, Jian Han, Shujuan HanAbstract:Compounds with isolated Anionic Groups often exhibit special linear and nonlinear optical properties and possess potential applications such as birefringence, second harmonic generation and stimulated Raman scattering crystals. In this paper, two new alkali and alkaline earth mixed-metal borates, Li3KB4O8 and LiNa2Sr8B12O24F6Cl, with isolated (B12O24)12− Anionic Groups have been successfully synthesized by spontaneous crystallization. Their structures were determined by single crystal X-ray diffraction and they both crystallize in the same space Group, R. More interestingly, further structure comparison shows that the discovered anhydrous borates with the (B12O24)12− Groups also crystallize in the same space Group R, which is related with the local symmetry of the (B12O24)12− Groups. These structural features suggest that the crystal structures of the family of compounds depend more on their Anionic Groups. In addition, the property characterizations of the two new borates were investigated by TG-DSC, IR and UV-vis-NIR diffuse reflectance.
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pb4zn2b10o21 a congruently melting lead zinc borate with a novel b10o24 Anionic Group and an interesting pb4o12 chain
New Journal of Chemistry, 2014Co-Authors: Shilie Pan, Bingbing Zhang, Shujuan Han, Lingyun Dong, Zhihua YangAbstract:A new lead zinc borate, Pb4Zn2B10O21, has been synthesized and the crystal structure was determined by single crystal X-ray diffraction. It crystallizes in the orthorhombic Group Pbcn with a = 14.6062(15) A, b = 17.4899(16) A, c = 13.2962(15) A, Z = 8. Interestingly, in the crystal structure, a new B–O building unit [B10O24] Group is observed and the four different coordinated Pb atoms are connected with each other by sharing a corner, edge or face to form an interesting regular [Pb4O12]∞ chain. The DSC analysis proves that Pb4Zn2B10O21 melts congruently. First-principles electronic structure calculation shows that the calculated band gap of Pb4Zn2B10O21 is 3.53 eV, which is in good agreement with the experimental value measured from the UV-vis-NIR absorption spectrum, and the observed absorption peak is assigned as a charge transfer from O 2p states to Pb 6p states.
Zhihua Yang - One of the best experts on this subject based on the ideXlab platform.
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Designing Three Fluorooxoborates with a Wide Transmittance Window by Anionic Group Substitution.
Inorganic chemistry, 2019Co-Authors: Dequan Jiang, Guopeng Han, Ying Wang, Zhihua Yang, Shilie PanAbstract:Three fluorooxoborates, K0.42Rb2.58B3O3F6 and M3B2PO5F4 (M = K, Cs), were designed and synthesized under the open system. One of the common features is that the title compounds consist of six-membered oxofluoride anions. The oxofluoride anions [B3O3F6]3– and [B2PO5F4]3– display structures similar to the boroxine [B3O6]3–. Anionic Group substitution using the [BO2F2]3– and [PO4]3– units can improve the optical property of the [B3O6]3– anion and help to generate a wide transmittance window.
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Evidence of “new hot spots” from determining the nonlinear optical behavior of materials: mechanistic studies of the vanadium borate crystal, Na3VO2B6O11
Physical chemistry chemical physics : PCCP, 2015Co-Authors: Zhihua Yang, Ying Wang, Shilie Pan, Ming-hsien Lee, Xiaoyun Fan, Zhenjun Huang, Bingbing ZhangAbstract:A novel mechanism for the nonlinear optical (NLO) effects of vanadium borate crystals, Na3VO2B6O11 (NVB), with distorted VO4 Groups was investigated. A comprehensive analysis of the structure–property relationship was performed by combining the experimental measurements, the electronic structures calculations, the SHG-weighted electron density and the real-space atom-contribution analysis to yield the linear and nonlinear optical properties. The contribution of a (VO4)3− Anionic Group to the second harmonic generation (SHG) response was more pronounced than that of the (BO3)3− Anionic Group, which plays a virtual role in the SHG effects in NVB. The Anionic (BO3)3− Groups make dominant contributions to the birefringence, whereas the contribution of the V5+ cations to these linear optical effects is negligible.
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pb4zn2b10o21 a congruently melting lead zinc borate with a novel b10o24 Anionic Group and an interesting pb4o12 chain
ChemInform, 2014Co-Authors: Shilie Pan, Bingbing Zhang, Shujuan Han, Lingyun Dong, Zhihua YangAbstract:The title compound is synthesized by solid state reaction of a stoichiometric mixture of PbO, ZnO, and H3BO3 (Pt crucible, 500 °C, 72 h).
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pb4zn2b10o21 a congruently melting lead zinc borate with a novel b10o24 Anionic Group and an interesting pb4o12 chain
New Journal of Chemistry, 2014Co-Authors: Shilie Pan, Bingbing Zhang, Shujuan Han, Lingyun Dong, Zhihua YangAbstract:A new lead zinc borate, Pb4Zn2B10O21, has been synthesized and the crystal structure was determined by single crystal X-ray diffraction. It crystallizes in the orthorhombic Group Pbcn with a = 14.6062(15) A, b = 17.4899(16) A, c = 13.2962(15) A, Z = 8. Interestingly, in the crystal structure, a new B–O building unit [B10O24] Group is observed and the four different coordinated Pb atoms are connected with each other by sharing a corner, edge or face to form an interesting regular [Pb4O12]∞ chain. The DSC analysis proves that Pb4Zn2B10O21 melts congruently. First-principles electronic structure calculation shows that the calculated band gap of Pb4Zn2B10O21 is 3.53 eV, which is in good agreement with the experimental value measured from the UV-vis-NIR absorption spectrum, and the observed absorption peak is assigned as a charge transfer from O 2p states to Pb 6p states.
Ming-hsien Lee - One of the best experts on this subject based on the ideXlab platform.
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Evidence of “new hot spots” from determining the nonlinear optical behavior of materials: mechanistic studies of the vanadium borate crystal, Na3VO2B6O11
Physical chemistry chemical physics : PCCP, 2015Co-Authors: Zhihua Yang, Ying Wang, Shilie Pan, Ming-hsien Lee, Xiaoyun Fan, Zhenjun Huang, Bingbing ZhangAbstract:A novel mechanism for the nonlinear optical (NLO) effects of vanadium borate crystals, Na3VO2B6O11 (NVB), with distorted VO4 Groups was investigated. A comprehensive analysis of the structure–property relationship was performed by combining the experimental measurements, the electronic structures calculations, the SHG-weighted electron density and the real-space atom-contribution analysis to yield the linear and nonlinear optical properties. The contribution of a (VO4)3− Anionic Group to the second harmonic generation (SHG) response was more pronounced than that of the (BO3)3− Anionic Group, which plays a virtual role in the SHG effects in NVB. The Anionic (BO3)3− Groups make dominant contributions to the birefringence, whereas the contribution of the V5+ cations to these linear optical effects is negligible.
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The prospect of beryllium–oxygen Group to search for new nonlinear optical crystals
Chemical Physics Letters, 2004Co-Authors: Z. Lin, Chuangtian Chen, Zhizhong Wang, Ming-hsien LeeAbstract:Abstract The prospect of beryllium–oxygen Anionic Group, especially (BeO 3 ) 4− Anionic Group, as the basic structural unit to search for new nonlinear optical (NLO) crystals is evaluated by Anionic Group theory and density functional theory. Our calculations reveal that the birefringence of the crystals containing only beryllium–oxygen Anionic Group is too small to satisfy the conditions of good NLO crystals for vacuum ultraviolet (VUV) applications, although the microscopic NLO coefficients of coplanar (BeO 3 ) 4− Group is comparable to that of (BO 3 ) 3− Group.
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Mechanism for linear and nonlinear optical effects in crystals of the Sr2Be2B2O7 family
Journal of Applied Physics, 2003Co-Authors: Z. Lin, Chuangtian Chen, Zhizhong Wang, Shyong K. Chen, Ming-hsien LeeAbstract:Electronic structure calculations of Sr2Be2B2O7 (SBBO) family crystals including Sr2Be2B2O7, BaAl2B2O7, and K2Al2B2O7 have been performed based on a plane-wave pseudopotential method. Moreover, the linear optical coefficients and the static second-harmonic generation (SHG) coefficients of BaAl2B2O7 and K2Al2B2O7 are calculated at the independent-particle level. The calculated refractive indices and SHG coefficients are in good agreement with experimental values. In addition, a real-space atom-cutting method is adopted to analyze the respective contributions of the cations and Anionic Group to optical response. The results show that in these crystals, when the radii of the cations increase, their contributions to the SHG effect become slightly more pronounced, however, the contributions to the SHG coefficients from the (BO3)3− and (AlO4)5− Anionic Groups are dominant and comparable.
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The understanding of nonlinear optical effect for narrow band and wide band gap crystals
Technical Digest. CLEO Pacific Rim '99. Pacific Rim Conference on Lasers and Electro-Optics (Cat. No.99TH8464), 1999Co-Authors: Chuangtian Chen, Jiao Lin, Ming-hsien LeeAbstract:Determining theoretically the respective contributions of cations and Anionic Groups in inorganic crystals to their linear and NLO effects is meaningful when searching for new NLO materials. In the past we used a theoretical model called Anionic Group theory to evaluate the relationship between microstructure of the oxide NLO crystals and their macro-optical properties, and calculate their n/sub i/, /spl Delta/n and d/sub ij/ coefficients. The investigations of the band energy calculation method confirm that Anionic Group theory is successful for the oxide series NLO crystals. In the case of refractive index and birefringence in particular, the results are consistent with experiments. For calculating d/sub ij/ coefficients, the theory is basically successful. Its major shortcoming is that it is unable to consider the effect of cations on the d/sub ij/ coefficients.