Reshak, A. H. and Kamarudin, H. and Auluck, S. (2012) Acentric Nonlinear Optical 2,4-Dihydroxyl Hydrazone Isomorphic Crystals with Large Linear, Nonlinear Optical Susceptibilities and Hyperpolarizability. Journal of Physical Chemistry B, 116 (15). pp. 4677-4683. ISSN 1520-6106

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A systematic ab initio study of the linear, nonlinear optical susceptibilities, and hyperpolarizability of noncentrosymmetric-monoclinic 2,4-dihydroxyl hydrazone isomorphic crystals (DHNPH) within density functional theory in the local density approximation (LDA), general gradient approximation (GGA), the Engel-Vosko generalized gradient approximation (EV-GGA) and modified Becke-Johnson potential (mBJ) has been performed. The complex dielectric susceptibility dispersion, its zero-frequency limit and the birefringence are studied. Using scissors' corrected mBJ we find a large uniaxial dielectric anisotropy (-0.56) resulting in a significant birefringence (0.61). We also find that 2,4- DHNPH possess large second harmonic generation. The calculated second order susceptibility tensor components for the static limit vertical bar chi((2))(111)(0)vertical bar and vertical bar chi((2))(111)(omega)vertical bar at lambda=1.9 mu m (0.651 eV) and at lambda = 1.064 mu m (1.165 eV) are 53, 91, and 209 pm/V, respectively. A remarkable finding, applying the scissors' correction has a profound effect on value, magnitude and sign of chi((2))(ijk)(omega). In additional we have calculated the microscopic hyperpolarizability, beta(111), vector component along the principal dipole moment directions for the dominant component. We find that the value of beta(111) equal to 47 X 10(-30) esu, in good agreement with the measured value (48.2 X 10(-30) esu).

Item Type: Article
Additional Information: Copyright for this article belongs to M/s American Chemical Society.
Subjects: Physical Chemistry/Chemical Physics
Depositing User: Users 27 not found.
Date Deposited: 05 Feb 2020 11:21
Last Modified: 05 Feb 2020 11:21

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