Reference : First-principles study of the dynamical and nonlinear optical properties of urea single ...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/2268/41004
First-principles study of the dynamical and nonlinear optical properties of urea single crystals
English
Hermet, Patrick mailto [Université de Liège - ULg > Département de physique > Physique théorique des matériaux >]
Ghosez, Philippe mailto [Université de Liège - ULg > Département de physique > Physique théorique des matériaux >]
2010
Physical Chemistry Chemical Physics [=PCCP]
12
835-843
Yes (verified by ORBi)
International
1463-9076
[en] 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.
Researchers ; Professionals
http://hdl.handle.net/2268/41004
10.1039/b917347a

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