Acentric nonlinear optical 2,4-dihydroxyl hydrazone isomorphic crystals with large linear, nonlinear optical susceptibilities and hyperpolarizability
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2014
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my.unimap-311842014-01-13T09:21:27Z Acentric nonlinear optical 2,4-dihydroxyl hydrazone isomorphic crystals with large linear, nonlinear optical susceptibilities and hyperpolarizability Ali Hussain, Reshak, Prof. Dr. Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. Auluck, Sushil, Dr. maalidph@yahoo.co.uk kamarudin@unimap.edu.my sauluck@iitk.ac.in Nonlinear optical susceptibilities Hyperpolarizability 2,4-dihydroxyl hydrazone isomorphic crystals (DHNPH) Link to publisher's homepage at http://pubs.acs.org/ 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 |χ111 (2)(0)| and |χ111 (2)(ω)| at λ=1.9 μm (0.651 eV) and at λ = 1.064 μm (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 χijk (2)(ω). In additional we have calculated the microscopic hyperpolarizability, β 111, vector component along the principal dipole moment directions for the dominant component. We find that the value of β 111 equal to 47 - 10 -30 esu, in good agreement with the measured value (48.2 - 10 -30 esu). 2014-01-13T09:21:27Z 2014-01-13T09:21:27Z 2012-04 Journal of Physical Chemistry B, vol. 116(15), 2012, pages 4677-4683 1520-6106 http://pubs.acs.org/doi/abs/10.1021/jp3003036 http://dspace.unimap.edu.my:80/dspace/handle/123456789/31184 en American Chemical Society |
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Nonlinear optical susceptibilities Hyperpolarizability 2,4-dihydroxyl hydrazone isomorphic crystals (DHNPH) |
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Nonlinear optical susceptibilities Hyperpolarizability 2,4-dihydroxyl hydrazone isomorphic crystals (DHNPH) Ali Hussain, Reshak, Prof. Dr. Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. Auluck, Sushil, Dr. Acentric nonlinear optical 2,4-dihydroxyl hydrazone isomorphic crystals with large linear, nonlinear optical susceptibilities and hyperpolarizability |
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Link to publisher's homepage at http://pubs.acs.org/ |
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maalidph@yahoo.co.uk |
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maalidph@yahoo.co.uk Ali Hussain, Reshak, Prof. Dr. Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. Auluck, Sushil, Dr. |
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| author |
Ali Hussain, Reshak, Prof. Dr. Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. Auluck, Sushil, Dr. |
| author_sort |
Ali Hussain, Reshak, Prof. Dr. |
| title |
Acentric nonlinear optical 2,4-dihydroxyl hydrazone isomorphic crystals with large linear, nonlinear optical susceptibilities and hyperpolarizability |
| title_short |
Acentric nonlinear optical 2,4-dihydroxyl hydrazone isomorphic crystals with large linear, nonlinear optical susceptibilities and hyperpolarizability |
| title_full |
Acentric nonlinear optical 2,4-dihydroxyl hydrazone isomorphic crystals with large linear, nonlinear optical susceptibilities and hyperpolarizability |
| title_fullStr |
Acentric nonlinear optical 2,4-dihydroxyl hydrazone isomorphic crystals with large linear, nonlinear optical susceptibilities and hyperpolarizability |
| title_full_unstemmed |
Acentric nonlinear optical 2,4-dihydroxyl hydrazone isomorphic crystals with large linear, nonlinear optical susceptibilities and hyperpolarizability |
| title_sort |
acentric nonlinear optical 2,4-dihydroxyl hydrazone isomorphic crystals with large linear, nonlinear optical susceptibilities and hyperpolarizability |
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American Chemical Society |
| publishDate |
2014 |
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http://dspace.unimap.edu.my:80/dspace/handle/123456789/31184 |
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