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Springer Verlag, Journal of Materials Science, 15(47), p. 5794-5800

DOI: 10.1007/s10853-012-6476-1

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

Journal article published in 2012 by Ali Hussain Reshak ORCID, Xuean Chen, S. Auluck, H. Kamarudin
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

The optical susceptibilities have been investigated experimentally and theoretically for a newly synthesized oxoborate, (Pb3O)(2)(BO3)(2)WO4. The crystal structure is composed of one-dimensional 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)(2)WO4, cannot be used to produce second harmonic generation (SHG) and optical parametric oscillation.