First and second harmonic generation of the XAl2Se4 (X=Zn,Cd,Hg) defect chalcopyrite compounds
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F12%3A43883583" target="_blank" >RIV/60076658:12520/12:43883583 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.physb.2012.05.057" target="_blank" >http://dx.doi.org/10.1016/j.physb.2012.05.057</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.physb.2012.05.057" target="_blank" >10.1016/j.physb.2012.05.057</a>
Alternative languages
Result language
angličtina
Original language name
First and second harmonic generation of the XAl2Se4 (X=Zn,Cd,Hg) defect chalcopyrite compounds
Original language description
The chemical bonding of the ZnAl2Se4, CdAl2Se4 and HgAl2Se4 defect chalcopyrites has been studied in the framework of the quantum theory of atoms in molecules (AIM). The GW quasi-particle approximation is used to correct the DFT-underestimation of energygap, and as a consequence the linear and nonlinear optical properties are significantly enhanced. The second harmonic generation (SHG) displays certain dependence with the ionicity degree decrease through the dependency of the SHG on the band gap. The occurrence of the AIM saddle point is characterized and some clarifying features in relationship with the density topology are exposed, which enable to understand the relation with the second harmonic generation effect.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BH - Optics, masers and lasers
OECD FORD branch
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Result continuities
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)
Others
Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
PHYSICA B-CONDENSED MATTER
ISSN
0921-4526
e-ISSN
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Volume of the periodical
407
Issue of the periodical within the volume
18
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
7
Pages from-to
3760-3766
UT code for WoS article
000307774700014
EID of the result in the Scopus database
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