Dispersion of the second harmonic generation from CdGa2X4 (X = S, Se) defect chalcopyrite: DFT calculations

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F14%3A43922001" target="_blank" >RIV/49777513:23640/14:43922001 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.jallcom.2013.12.267" target="_blank" >http://dx.doi.org/10.1016/j.jallcom.2013.12.267</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.jallcom.2013.12.267" target="_blank" >10.1016/j.jallcom.2013.12.267</a>

Result language
angličtina
Original language name
Dispersion of the second harmonic generation from CdGa2X4 (X = S, Se) defect chalcopyrite: DFT calculations
Original language description
All electron full potential linear augmented plane wave method was used for calculating the nonlinear optical susceptibilities of CdGa2X4 (X = S, Se) within the framework of density functional theory. The exchange correlation potential was solved by recently developed modified Becke and Johnson (mBJ) approximation. The crystal structure of CdGa2S4 and CdGa2Se4 reveals a large uniaxial dielectric anisotropy ensuing the birefringence of ?0.036 and ?0.066 which make it suitable for second harmonic generation. The second order susceptibility View the MathML source and microscopic first hyperpolarizability betaijk(omega) were calculated. The calculated View the MathML source and View the MathML source static values for the dominant components found to be 18.36 pm/V and 22.23 pm/V for CdGa2S4 and CdGa2Se4. Both values shifted to be 60.12 pm/V and 108.86 pm/V at lambda = 1064 nm. The calculated values of beta123(omega) is 6.47 x 10?30 esu at static limit and 12.42 x 10?30 esu at lambda = 1064
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BE - Theoretical physics
OECD FORD branch
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Project
<a href="/en/project/ED2.1.00%2F03.0088" target="_blank" >ED2.1.00/03.0088: Centre of the New Technologies and Materials</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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