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Issue 4, 2010
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First-principles study of the dynamical and nonlinear optical properties of urea single crystals

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Abstract

Raman and infrared spectra of urea single crystals have been calculated using the density functional theory. This allowed us to assign the remaining experimental low-frequency phonon modes. Then, we have determined the sign of the second-harmonic nonlinear optical susceptibility coefficient in urea to be negative, clarifying a long debate in the literature. Finally, we computed for the first time the electro-optic coefficients of urea. We found that the electronic and ionic contributions have a similar order of magnitude and an opposite sign, yielding a smaller value than that expected, and necessitating further experimental clarifications.

Graphical abstract: First-principles study of the dynamical and nonlinear optical properties of urea single crystals

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Publication details

The article was received on 22 Aug 2009, accepted on 26 Oct 2009 and first published on 30 Nov 2009


Article type: Paper
DOI: 10.1039/B917347A
Citation: Phys. Chem. Chem. Phys., 2010,12, 835-843
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    First-principles study of the dynamical and nonlinear optical properties of urea single crystals

    P. Hermet and Ph. Ghosez, Phys. Chem. Chem. Phys., 2010, 12, 835
    DOI: 10.1039/B917347A

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