Density Functional Theory Prediction of the Second Harmonic Generation and Linear Pockels Effect in Trigonal BaZnO2

2018 ◽  
Vol 122 (37) ◽  
pp. 21277-21283
Author(s):  
A. Diatta ◽  
J. Rouquette ◽  
P. Armand ◽  
P. Hermet
Keyword(s):  
Density Functional Theory ◽  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Density Functional ◽  
Second Harmonic ◽  
Pockels Effect ◽  
Functional Theory

Second-Harmonic Generation Spectroscopy from Time-Dependent Density-Functional Theory

2011 ◽  
Vol 1370 ◽  
Author(s):  
E. Luppi ◽  
H. Hübener ◽  
M. Bertocchi ◽  
E. Degoli ◽  
S. Ossicini ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Density Functional ◽  
Second Harmonic ◽  
Chem Phys ◽  
Local Fields ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

ABSTRACTWe developed an ab initio formalism based on Time-Dependent Density-Functional Theory for the calculation of the second-order susceptibility Χ(2) (Luppi et al. J. Chem. Phys. 132, 241104(2010)). We apply this formalism to the calculation of second-harmonic generation spectra of hexagonal SiC polytypes, ZnGeP2 (ZGP) and GaP. Starting from the independent-particle approximation, we include manybody effects, such as quasiparticle via the scissors operator, crystal local fields and excitons. We consider two different types of kernels: the ALDA and the “long-range” kernel. We analyze the effects of the different electron-electron descriptions in the spectra, finding good agreement with experiments.

Second-order nonlinear optical properties of Stenhouse photoswitches: insights from density functional theory

2018 ◽  
Vol 20 (43) ◽  
pp. 27658-27667 ◽  
Author(s):  
Claire Tonnelé ◽  
Benoît Champagne ◽  
Luca Muccioli ◽  
Frédéric Castet
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Harmonic Generation ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Second Harmonic ◽  
Nonlinear Optical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

Nonlinear optical properties of Stenhouse photoswitches are computed using time-dependent density functional theory, revealing large variations in the amplitude and symmetry of the second harmonic generation responses.

scholarly journals Second Harmonic Generation, Electrooptical Pockels Effect, and Static First-Order Hyperpolarizabilities of 2,2′-Bithiophene Conformers: An HF, MP2, and DFT Theoretical Investigation

2013 ◽  
Vol 2013 ◽  
pp. 1-8 ◽  
Author(s):  
Andrea Alparone
Keyword(s):  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Density Functional ◽  
Second Harmonic ◽  
Second Order ◽  
Pockels Effect ◽  
First Order ◽  
Hartree Fock ◽  
Electron Correlation Effects ◽  
Moller Plesset

The static and dynamic electronic (hyper)polarizabilities of the equilibrium conformations of 2,2′-bithiophene (anti-gauche and syn-gauche) were computed in the gas phase. The calculations were carried out using Hartree-Fock (HF), Møller-Plesset second-order perturbation theory (MP2), and density functional theory methods. The properties were evaluated for the second harmonic generation (SHG), and electrooptical Pockels effect (EOPE) nonlinear optical processes at the typical λ=1064 nm of the Nd:YAG laser. The anti-gauche form characterized by the S–C2–C2′–S dihedral angle of 137° (MP2/6-311G**) is the global minimum on the potential energy surface, whereas the syn-gauche rotamer (S–C2–C2′–S = 48°, MP2/6-311G**) lies ca. 0.5 kcal/mol above the anti-gauche form. The structural properties of the gauche structures are rather similar to each other. The MP2 electron correlation effects are dramatic for the first-order hyperpolarizabilities of the 2,2′-bithiophenes, decreasing the HF values by ca. a factor of three. When passing from the anti-gauche to the syn-gauche conformer, the static and frequency-dependent first-order hyperpolarizabilities increase by ca. a factor of two. Differently, the electronic polarizabilities and second-order hyperpolarizabilities of these rotamers are rather close to each other. The syn-gauche structure could be discriminated from the anti-gauche one through its much more intense SHG and EOPE signals.

scholarly journals Terahertz-field-induced second harmonic generation through Pockels effect in zinc telluride crystal

2014 ◽  
Vol 39 (20) ◽  
pp. 5921 ◽  
Author(s):  
Marion Cornet ◽  
Jérôme Degert ◽  
Emmanuel Abraham ◽  
Eric Freysz
Keyword(s):  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Second Harmonic ◽  
Zinc Telluride ◽  
Pockels Effect

scholarly journals Synthesis, Characterization, and Crystal Structure Determination of a New Lithium Zinc Iodate Polymorph LiZn(IO3)3

Crystals ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 464 ◽  
Author(s):  
Hebboul ◽  
Galez ◽  
Benbertal ◽  
Beauquis ◽  
Mugnier ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Second Harmonic ◽  
Infrared Absorption Spectrum ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

Synthesis and characterization of anhydrous LiZn(IO3)3 powders prepared from an aqueous solution are reported. Morphological and compositional analyses were carried out by using scanning electron microscopy and energy-dispersive X-ray measurements. The synthesized powders exhibited a needle-like morphology after annealing at 400 °C. A crystal structure for the synthesized compound was proposed from powder X-ray diffraction and density-functional theory calculations. Rietveld refinements led to a monoclinic structure, which can be described with space group P21, number 4, and unit-cell parameters a = 21.874(9) Å, b = 5.171(2) Å, c = 5.433(2) Å, and  = 120.93(4)°. Density-functional theory calculations supported the same crystal structure. Infrared spectra were also collected, and the vibrations associated with the different modes were discussed. The non-centrosymmetric space group determined for this new polymorph of LiZn(IO3)3, the characteristics of its infrared absorption spectrum, and the observed second-harmonic generation suggest it is a promising infrared non-linear optical material.

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