Article (Scientific journals)
First-principles study of the dynamical and nonlinear optical properties of urea single crystals
Hermet, Patrick; Ghosez, Philippe
2010In Physical Chemistry Chemical Physics, 12, p. 835-843
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Abstract :
[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
Publication date :
2010
Journal title :
Physical Chemistry Chemical Physics
ISSN :
1463-9076
eISSN :
1463-9084
Publisher :
Royal Society of Chemistry, United Kingdom
Volume :
12
Pages :
835-843
Peer reviewed :
Peer Reviewed verified by ORBi
Available on ORBi :
since 28 April 2010

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