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dc.contributor.authorAli Hussain, Reshak, Prof. Dr.
dc.contributor.authorKamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.
dc.contributor.authorAuluck, Sushil, Dr.
dc.date.accessioned2014-01-13T09:21:27Z
dc.date.available2014-01-13T09:21:27Z
dc.date.issued2012-04
dc.identifier.citationJournal of Physical Chemistry B, vol. 116(15), 2012, pages 4677-4683en_US
dc.identifier.issn1520-6106
dc.identifier.urihttp://pubs.acs.org/doi/abs/10.1021/jp3003036
dc.identifier.urihttp://dspace.unimap.edu.my:80/dspace/handle/123456789/31184
dc.descriptionLink to publisher's homepage at http://pubs.acs.org/en_US
dc.description.abstractA 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).en_US
dc.language.isoenen_US
dc.publisherAmerican Chemical Societyen_US
dc.subjectNonlinear optical susceptibilitiesen_US
dc.subjectHyperpolarizabilityen_US
dc.subject2,4-dihydroxyl hydrazone isomorphic crystals (DHNPH)en_US
dc.titleAcentric nonlinear optical 2,4-dihydroxyl hydrazone isomorphic crystals with large linear, nonlinear optical susceptibilities and hyperpolarizabilityen_US
dc.contributor.urlmaalidph@yahoo.co.uken_US
dc.contributor.urlkamarudin@unimap.edu.myen_US
dc.contributor.urlsauluck@iitk.ac.inen_US


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