Physics – Condensed Matter – Materials Science
Scientific paper
2011-12-26
Physics
Condensed Matter
Materials Science
25 pages, 6 figures, 4 tables. arXiv admin note: text overlap with arXiv:cond-mat/0409067 by different authors
Scientific paper
The nonlinear optical properties and electro-optic effects of some oxygen-octahedric ferroelectrics are studied by the density functional theory (DFT) in the local density approximation (LDA) expressions based on first principle calculations without the scissor approximation. We present calculations of the frequency- dependent complex dielectric function and the second harmonic generation response coefficient \c{hi}(2)(-2{\omega},{\omega},{\omega}) over a large frequency range in tetragonal and rhombohedral phases. The electronic linear electrooptic susceptibility \c{hi}(2) (-{\omega},{\omega},0) is also evaluated below the band gap. These results are based on a series of the LDA calculation using DFT. Results for \c{hi}(2) (-{\omega},{\omega},0) are in agreement with the experiment below the band gap and those for \c{hi}(2)(-2{\omega},{\omega},{\omega}) are compared with the experimental data where available.
Mamedov Amirullah M.
Ozbay Ekmel
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