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Linear optical susceptibilities of the oxoborate (Pb3O)2(BO3)2WO4: theory and experiment

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Abstract

The optical susceptibilities have been investigated experimentally and theoretically for a newly synthesized oxoborate, (Pb3O)2(BO3)2WO4. The crystal structure is composed of one-dimensional \( {}_{\infty }^{1} \left[ {{\text{Pb}}_{ 3} {\text{O}}} \right]^{ 4+ } \) chains formed by corner-sharing OPb4 tetrahedra. BO3 and WO4 groups are located around the chains to hold them together via Pb–O bonds. The solid-state fluorescence spectrum exhibited a maximum emission peak at around 375.2 nm with excitation light of 280 nm. UV–Vis diffuse reflectance spectra showed a band gap of about 2.9 eV which compares well with our theoretical band gap of about 2.3 eV obtained using the local density approximation and 2.6 eV using the Engel–Vosko’s generalized gradient approximation. We have optimized the atomic positions starting from our X-ray diffraction data so as to minimize the forces on each atom. A remarkable finding is that this crystal possesses a weak anisotropy among three components of the frequency-dependent dielectric function and a small positive birefringence. This indicates that the oxoborate, (Pb3O)2(BO3)2WO4, cannot be used to produce second harmonic generation (SHG) and optical parametric oscillation.

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Acknowledgements

For Ali H. Reshak, this study was supported under the program RDI of the Czech Republic, the project CENAKVA (No. CZ.1.05/2.1.00/01.0024), the Grant no. 152/2010/Z of the Grant Agency of the University of South Bohemia. School of Material Engineering, Malaysia University of Perlis, P.O. Box 77, d/a Pejabat Pos Besar, 01007 Kangar, Perlis, Malaysia. For X. Chen, the study was supported under the National Natural Science Foundation of China (Grant no. 20871012). SA would like to thank the National Physical Laboratory for the award of the J C Bose Fellowship.

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Authors and Affiliations

  1. School of Complex Systems, FFWP-South Bohemia University, Nove Hrady, 37333, Czech Republic

    Ali Hussain Reshak

  2. School of Material Engineering, Malaysia University of Perlis, P.O. Box 77, d/a Pejabat Pos Besar, 01007, Kangar, Perlis, Malaysia

    Ali Hussain Reshak & H. Kamarudin

  3. College of Materials Science and Engineering, Beijing University of Technology, Ping Le Yuan 100, Beijing, 100124, People’s Republic of China

    Xuean Chen

  4. National Physical Laboratory Dr. K S Krishnan Marg, New Delhi, 110012, India

    S. Auluck

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  1. Ali Hussain Reshak
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  2. Xuean Chen
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  3. S. Auluck
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  4. H. Kamarudin
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Correspondence to Ali Hussain Reshak.

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Reshak, A.H., Chen, X., Auluck, S. et al. Linear optical susceptibilities of the oxoborate (Pb3O)2(BO3)2WO4: theory and experiment. J Mater Sci 47, 5794–5800 (2012). https://doi.org/10.1007/s10853-012-6476-1

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