Reference : Nonlinear optical susceptibilities, Raman efficiencies, and electro-optic tensors from f...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/2268/30980
Nonlinear optical susceptibilities, Raman efficiencies, and electro-optic tensors from first-principles density functional perturbation theory
English
Veithen, M. [> > > >]
Gonze, X. [> > > >]
Ghosez, Philippe mailto [Université de Liège - ULg > Département de physique > Physique théorique des matériaux >]
2005
Physical Review. B, Condensed Matter and Materials Physics
American Physical Society
71
125107
Yes (verified by ORBi)
International
1098-0121
1550-235X
Woodbury
NY
[en] The nonlinear response of infinite periodic solids to homogenous electric fields and collective atomic displacements is discussed in the framework of density functional perturbation theory. The approach is based on the 2n+1 theorem applied to an electric-field-dependent energy functional. We report the expressions for the calculation of the nonlinear optical susceptibilities, Raman scattering efficiencies, and electro-optic (EO) coefficients. Different formulations of third-order energy derivatives are examined and their convergence with respect to the k-point sampling is discussed. We apply our method to a few simple cases and compare our results to those obtained with distinct techniques. Finally, we discuss the effect of a scissors correction on the EO coefficients and nonlinear optical susceptibilities.
Researchers ; Professionals
http://hdl.handle.net/2268/30980
10.1103/PhysRevB.71.125107

File(s) associated to this reference

Fulltext file(s):

FileCommentaryVersionSizeAccess
Restricted access
2005-PRB71-125107.pdfPublisher postprint151.72 kBRequest copy

Bookmark and Share SFX Query

All documents in ORBi are protected by a user license.