P Hermet et al 2007 J. Phys.: Condens. Matter 19 456202 doi:10.1088/0953-8984/19/45/456202
P Hermet, M Veithen and Ph Ghosez
Show affiliationsNonlinear 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.
42.65.An Optical susceptibility, hyperpolarizability
78.30.Hv Other nonmetallic inorganics
77.84.Dy Niobates, titanates, tantalates, PZT ceramics, etc.
Issue 45 (14 November 2007)
Received 18 July 2007, in final form 24 September 2007
Published 11 October 2007
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