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Issue 28, 2017
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Two haloid borate crystals with large nonlinear optical response

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Abstract

The photophysical properties of the noncentrosymmetric haloid borates K3B6O10X (X = Cl or Br) are calculated using density functional theory within the recently modified Becke–Johnson potential. The calculated electronic band structure reveals that the theoretical direct band gaps, 5.21 eV (K3B6O10Cl) and 4.85 eV (K3B6O10Br), are in good agreement with the previous calculation for K3B6O10Cl (5.16 eV) and experimental data for K3B6O10Br (4.86 eV). The calculated absorption coefficients, refractive indices, and birefringence are also in good agreement with the experimental data. The calculated nonzero second harmonic generation (SHG) coefficients, d33, d22 (= −d21), and d15(= d32 = d31), show good agreement with the experimental values. Furthermore, we have obtained the microscopic first hyperpolarizability for the dominant tensor component of the SHG.

Graphical abstract: Two haloid borate crystals with large nonlinear optical response

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Publication details

The article was received on 12 Apr 2017, accepted on 26 Jun 2017 and first published on 26 Jun 2017


Article type: Paper
DOI: 10.1039/C7CP02364B
Citation: Phys. Chem. Chem. Phys., 2017,19, 18416-18425
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    Two haloid borate crystals with large nonlinear optical response

    A. H. Reshak and S. Auluck, Phys. Chem. Chem. Phys., 2017, 19, 18416
    DOI: 10.1039/C7CP02364B

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