Reference : First-principles study of the dynamical and nonlinear optical properties of urea single ...

	Document type :	Scientific journals : Article
	Discipline(s) :	Physical, chemical, mathematical & earth Sciences : Physics
	To cite this reference:	http://hdl.handle.net/2268/41004

Title :	First-principles study of the dynamical and nonlinear optical properties of urea single crystals
Language :	English
Author, co-author :	Hermet, Patrick [Université de Liège - ULg > Département de physique > Physique théorique des matériaux >]
	Ghosez, Philippe [Université de Liège - ULg > Département de physique > Physique théorique des matériaux >]
Publication date :	2010
Journal title :	Physical Chemistry Chemical Physics [=PCCP]
Volume :	12
Pages :	835-843
Audience :	International
ISSN :	1463-9076
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.
Target :	Researchers ; Professionals
Permalink :	http://hdl.handle.net/2268/41004
DOI :	10.1039/b917347a

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	Fulltext file(s): File Commentary Version Size Access Restricted access PCCP_12_835.pdf Publisher postprint 612.95 kB Request copy

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