[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.
Disciplines :
Physics
Author, co-author :
Hermet, Patrick ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Ghosez, Philippe ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Language :
English
Title :
First-principles study of the dynamical and nonlinear optical properties of urea single crystals
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