Title :
LiNbO3 linear and nonlinear optical response from first-principles calculations
Author :
Riefer, A. ; Sanna, S. ; Schmidt, W.G. ; Gavrilenko, A.V.
Author_Institution :
Lehrstuhl fur Theor. Phys., Univ. Paderborn, Paderborn, Germany
Abstract :
The dielectric function and second harmonic generation of ferroelectric LiNbO3 is calculated from first-principles. Thereby we start from the electronic structure calculated within the density functional theory. The use of the GW approach to account for quasiparticle effects and the subsequent solution of the Bethe-Salpeter equation leads to a dielectric function that is in excellent agreement with the available experimental results. Our second harmonic generation calculations rest on the independent particle approximation and predict strong non-linear coefficients, in particular in the energy range starting from 1.5 eV.
Keywords :
Bethe-Salpeter equation; ab initio calculations; approximation theory; density functional theory; dielectric function; electronic structure; ferroelectricity; lithium compounds; optical harmonic generation; quasiparticles; Bethe-Salpeter equation solution; GW approach; LiNbO3; density functional theory; dielectric function; electron volt energy 1.5 eV; electronic structure; ferroelectric lithium niobate; first-principles calculations; independent particle approximation; nonlinear coefficients; nonlinear optical response; quasiparticle effects; second harmonic generation calculations; Absorption; Adaptive optics; Approximation methods; Holographic optical components; Nonlinear optics; Optical harmonic generation; Optical polarization; DFT; GW; LiNbO3; Non-linear Optic; SHG; Theory;
Conference_Titel :
Applications of Ferroelectrics (ISAF/PFM), 2011 International Symposium on and 2011 International Symposium on Piezoresponse Force Microscopy and Nanoscale Phenomena in Polar Materials
Conference_Location :
Vancouver, BC
Print_ISBN :
978-1-4577-1162-6
Electronic_ISBN :
978-1-4577-1161-9
DOI :
10.1109/ISAF.2011.6014156
