Issue 4, 2010

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

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

Article information

Article type
Paper
Submitted
22 Aug 2009
Accepted
26 Oct 2009
First published
30 Nov 2009

Phys. Chem. Chem. Phys., 2010,12, 835-843

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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