Dispersion of Linear, Nonlinear Optical Susceptibilities and Hyperpolarizability of C11H8N2O (o-Methoxydicyanovinylbenzene) Crystals

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F12%3A43884027" target="_blank" >RIV/60076658:12520/12:43884027 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1021/jp3074128" target="_blank" >http://dx.doi.org/10.1021/jp3074128</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/jp3074128" target="_blank" >10.1021/jp3074128</a>

Result language

angličtina

Original language name

Dispersion of Linear, Nonlinear Optical Susceptibilities and Hyperpolarizability of C11H8N2O (o-Methoxydicyanovinylbenzene) Crystals

Original language description

Linear and nonlinear optical susceptibility dispersion and hyperpolarizability of C11H8N2O, o-methoxydicyanovinylbenzene, Crystals were performed by Means of density functional theory (DFT). The exchange and correlation potential was described within a framework of the local density approximation (CA-LDA) and :gradient approximation (GGA) based on exchange-correlation energy optimization to calculate the total energy. Engel-Vosko generalized gradient approximation (EV-GGA) and the modified Becke-Johnsonpotential (mBJ) were used for the electronic crystal structure and optical susceptibility dispersion calculations. We have established systematically increasing energy gap from 2.25 eV (LDA) 234 eV (GGA) 2.50 eV. (EVGGA) and 2.96 eV (mBJ). The crystal possesses a direct band gap which is an important. key factor to make the crystal optically active with high linear and nonlinear. optical Susceptibilities and,hyperpolarizability. Additionally, the studied crystal has a considerable aniso

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BH - Optics, masers and lasers

OECD FORD branch

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Project

<a href="/en/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: South Bohemian Research Center of Aquaculture and Biodiversity of Hydrocenoses</a><br>

Continuities

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

Publication year

2012

Confidentiality

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

Name of the periodical

Journal of Physical Chemistry B

ISSN

1520-6106

e-ISSN

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Volume of the periodical

116

Issue of the periodical within the volume

45

Country of publishing house

US - UNITED STATES

Number of pages

6

Pages from-to

13338-13343

UT code for WoS article

000311192000005

EID of the result in the Scopus database

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