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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BE - Teoretická fyzika

OECD FORD obor

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Projekt

<a href="/cs/project/ED2.1.00%2F03.0088" target="_blank" >ED2.1.00/03.0088: Centrum nových technologií a materiálů (CENTEM)</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2014

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Alloys and Compounds

ISSN

0925-8388

e-ISSN

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Svazek periodika

595

Číslo periodika v rámci svazku

15.05.2014

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

6

Strana od-do

125-130

Kód UT WoS článku

000332396900019

EID výsledku v databázi Scopus

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