Ab initio calculations of the electronic, linear and nonlinear optical properties of zinc chalcogenides

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67179843%3A_____%2F07%3A00098071" target="_blank" >RIV/67179843:_____/07:00098071 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Ab initio calculations of the electronic, linear and nonlinear optical properties of zinc chalcogenides
Original language description
We report calculations of the electronic, linear and nonlinear optical properties of ZnX (X = S, Se, Te) compounds using the full potential linear augmented plane wave (FP-LAPW) method. We present results for the band structure, density of states, and imaginary part of the frequency-dependent linear and nonlinear optical response. Our calculations show that the energy band gap of these compounds decreases when S is replaced by Se and Se by Te. This can be attributed to the increase in the bandwidth of the conduction bands. Our calculated epsilon(2)(omega) shows good agreement with the experimental data. We find that the intra- and inter-band contributions of the second harmonic generation increase when moving from S to Se to Te. The smaller energy bandgap compounds have larger values of chi((2))(123)(0) in agreement with the experimental measurements and other theoretical calculations. (c) 2006 Elsevier B.V. All rights reserved.
Czech name
O začátku výzkumu strukturálních, elektronických a optických vlastností zinc chalcogenides
Czech description
Zkoumali jsme elektronické, lineární a nelineární optické vlastnosti směsi ZnX s použitím metody rozšířených rovinných vln.

Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Publication year
2007
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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