scholarly journals Performance of polarisation functionals for linear and nonlinear optical properties of bulk zinc chalcogenides ZnX (X = S, Se, and Te)

2016 ◽  
Vol 18 (31) ◽  
pp. 21179-21189 ◽  
Author(s):  
M. Grüning ◽  
C. Attaccalite
Keyword(s):  
Optical Properties ◽  
Second Harmonic Generation ◽  
Dielectric Function ◽  
Harmonic Generation ◽  
Nonlinear Optical ◽  
Second Harmonic ◽  
Time Dependent ◽  
Functional Theory ◽  
Linear And Nonlinear ◽  
Dependent Density

We calculated the frequency dependent macroscopic dielectric function and second-harmonic generation of cubic ZnS, ZnSe and ZnTe within time-dependent density-polarisation functional theory.

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.

Polar potassium rare earth nitrates K2[RE(NO3)5(H2O)2] (RE = La, Ce, Pr and Nd). II. Linear and nonlinear optical properties

2000 ◽  
Vol 33 (2) ◽  
pp. 380-386 ◽  
Author(s):  
H. Hellwig ◽  
S. Rühle ◽  
P. Held ◽  
L. Bohatý
Keyword(s):  
Optical Properties ◽  
Rare Earth ◽  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Nonlinear Optical ◽  
Second Harmonic ◽  
Point Group ◽  
Nonlinear Optical Properties ◽  
Rare Earth Nitrates ◽  
Linear And Nonlinear

Linear and nonlinear optical properties of the four isomorphic orthorhombic (point groupmm2) potassium rare earth nitrates K2[RE(NO3)5(H2O)2], with RE = La, Ce, Pr or Nd, have been investigated. Refractive indices in a wavelength range from 0.35 to 2.5 µm and the transmission spectra between 0.25 to 3.0 µm were measured. Using the Maker fringe technique, the d_{ijk}^{\rm\, SHG} coefficients of second-harmonic generation for a fundamental of the Nd–YAP laser (λ = 1079.5 nm) were determined for all four compounds. The d_{ijk}^{\rm\, SHG} coefficients of all four substances are about three times larger than those of KDP, as was first published by Ebberset al.[IEEE J. Quantum Electron.(1993),29, 497–507] for K2[La(NO3)5(H2O)2]. These nitrates are promising materials for application to nonlinear optics (e.g.second-harmonic generation of Nd laser radiation). The nonlinear optical properties of these compounds seem to have their origin mainly in the nitrate groups, as indicated by a simple model (summing the molecular hyperpolarizabilities of the NO3group). Neglecting local field effects, the hyperpolarizability of the NO3group was calculated as β222= 2.52 × 10−40 m4 V−1.

SnGa2GeS6: synthesis, structure, linear and nonlinear optical properties

2015 ◽  
Vol 44 (16) ◽  
pp. 7404-7410 ◽  
Author(s):  
Zuohong Lin ◽  
Chao Li ◽  
Lei Kang ◽  
Zheshuai Lin ◽  
Jiyong Yao ◽  
...  
Keyword(s):  
Optical Properties ◽  
Second Harmonic Generation ◽  
Band Gap ◽  
Harmonic Generation ◽  
Nonlinear Optical ◽  
Second Harmonic ◽  
Nonlinear Optical Properties ◽  
Linear And Nonlinear

SnGa2GeS6 possesses a powder second harmonic generation response and a band gap of 2.04 eV.

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.

K2Sn2ZnSe6, Na2Ge2ZnSe6, and Na2In2GeSe6: a new series of quaternary selenides with intriguing structural diversity and nonlinear optical properties

2016 ◽  
Vol 45 (18) ◽  
pp. 7627-7633 ◽  
Author(s):  
Molin Zhou ◽  
Chao Li ◽  
Xiaoshuang Li ◽  
Jiyong Yao ◽  
Yicheng Wu
Keyword(s):  
Optical Properties ◽  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Nonlinear Optical ◽  
Second Harmonic ◽  
Structural Diversity ◽  
Nonlinear Optical Properties

New selenides K2Sn2ZnSe6, Na2Ge2ZnSe6, and Na2In2GeSe6 exhibit diverse structures and Na2In2GeSe6 possesses a moderate second harmonic generation response.

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