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2012 | 10 | 1 | 239-252
Article title

The nonlinear optical susceptibility and electro-optic tensor of ferroelectrics: first-principle study

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EN
Abstracts
EN
The nonlinear optical properties of some ABO3 materials (BaTiO3, KNbO3, LiTaO3 and LiNbO3) are studied by density functional theory (DFT) in the local density approximation (LDA) expressions based on first-principle calculations. Our goals are to give the details of the calculations for linear and nonlinear optical properties, including the linear electro-optic (EO) tensor for some ABO3 structures with oxygen octahedral structures using first-principles methods. These results can then be used in the study of the physics of ferroelectrics, specifically, we present calculations of the second harmonic generation response coefficient X
ijk(2) (−2ω, ω, ω) over a large frequency range for ABO3 crystals. The electronic linear EO susceptibility X
ijk(2) (−ω, ω,0) is also evaluated below the band gap. These results are based on a series of the LDA calculations using DFT. Results for X
ijk(2) (−ω, ω,0) are in agreement with experiments below the band gap. The results are compared with the theoretical calculations and the available experimental data.
Publisher

Journal
Year
Volume
10
Issue
1
Pages
239-252
Physical description
Dates
published
1 - 2 - 2012
online
3 - 12 - 2011
Contributors
  • Faculty of Science and Letters, Physics Department, Cukurova University, Adana, 01330, Turkey, scabuk@cu.edu.tr
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11534-011-0079-3
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