Linear and Nonlinear Optical Susceptibilities of 3-Phenylanmino-4-phenyl-1,2,4-triazole-5-thione

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F10%3A00012189" target="_blank" >RIV/60076658:12640/10:00012189 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Linear and Nonlinear Optical Susceptibilities of 3-Phenylanmino-4-phenyl-1,2,4-triazole-5-thione

Popis výsledku v původním jazyce

We report first-principles calculations of the linear and nonlinear optical susceptibilities of 3-phenylamino4-phenyl-1,2,4-triazole-5-thione crystals. The X-ray diffraction structural data of Wang et al. (Molecules 2009, 14, 608.) was used as the starting point of the computational optimization calculation by minimization of the forces acting on the atoms, and the optimized geometry was used to calculate the linear and nonlinear optical susceptibilities. We have employed the full potential linear augmented plane wave (FPLAPW) method within density functional theory (DFT) along with the Engel-Vosko exchange correlation potential. The full potential calculations show that this crystal possesses an indirect energy gap of 3.1 eV. The compound exhibits some uniaxial dielectric anisotropy resulting in a strong birefringence. The 3-phenylamino-4-phenyl-1,2,4-triazole5-thione crystal possesses high second harmonic generation with several nonzeroth components, but only one component, chi((2))(

Název v anglickém jazyce

Linear and Nonlinear Optical Susceptibilities of 3-Phenylanmino-4-phenyl-1,2,4-triazole-5-thione

Popis výsledku anglicky

We report first-principles calculations of the linear and nonlinear optical susceptibilities of 3-phenylamino4-phenyl-1,2,4-triazole-5-thione crystals. The X-ray diffraction structural data of Wang et al. (Molecules 2009, 14, 608.) was used as the starting point of the computational optimization calculation by minimization of the forces acting on the atoms, and the optimized geometry was used to calculate the linear and nonlinear optical susceptibilities. We have employed the full potential linear augmented plane wave (FPLAPW) method within density functional theory (DFT) along with the Engel-Vosko exchange correlation potential. The full potential calculations show that this crystal possesses an indirect energy gap of 3.1 eV. The compound exhibits some uniaxial dielectric anisotropy resulting in a strong birefringence. The 3-phenylamino-4-phenyl-1,2,4-triazole5-thione crystal possesses high second harmonic generation with several nonzeroth components, but only one component, chi((2))(

Druh

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

CEP obor

BO - Biofyzika

OECD FORD obor

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Projekt

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2010

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry B

ISSN

1520-6106

e-ISSN

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Svazek periodika

114

Číslo periodika v rámci svazku

5

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

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Kód UT WoS článku

000274270100011

EID výsledku v databázi Scopus

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