Reference : First-principles calculations of the nonlinear optical susceptibilities and Raman sca...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
First-principles calculations of the nonlinear optical susceptibilities and Raman scattering spectra of lithium niobate
Hermet, P. [> > > >]
Veithen, M. [> > > >]
Ghosez, Philippe mailto [Université de Liège - ULiège > Département de physique > Physique théorique des matériaux >]
Journal of Physics: Condensed Matter
Iop Publishing Ltd
Yes (verified by ORBi)
[en] Nonlinear optical susceptibilities and nonresonant Raman scattering spectra of the ferroelectric phase of lithium niobate (LiNbO3) are computed using a first-principles approach based on density functional theory and taking advantage of a recent implementation based on the nonlinear response formalism and the 2n+1 theorem. Infrared reflectivity spectra of the ferroelectric phase of LiNbO3 are also calculated. New assignments are proposed for the E-modes, clarifying a longstanding debate in the literature. In addition, it is shown that knowledge of the nonlinear optical susceptibility tensor of LiNbO3 does not significantly alter the profile of its Raman spectra in a configuration where the longitudinal optic modes are involved.
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