FP-LAPW investigation of structural, electronic, linear and nonlinear optical properties of ZnIn2Te4 defect-chalcopyrite

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F10%3A00012195" target="_blank" >RIV/60076658:12640/10:00012195 - 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
FP-LAPW investigation of structural, electronic, linear and nonlinear optical properties of ZnIn2Te4 defect-chalcopyrite
Original language description
A theoretical study of structural, electronic, linear and nonlinear optical properties of ZnIn2Te4 defect-chalcopyrite is presented using the full-potential linearized augmented plane-wave (FP-LAPW) method. The exchange and correlation potential is treated by the generalized-gradient approximation (GGA). Moreover, the Engel and Vosko GGA formalism (EV-GGA) is also used to improve the band gap results. The lattice parameters (a, c) and the atomic positions (x, y and z) are optimized and found in good agreements with the available experimental data. Our calculations performed for band structure and density of state show that the valence band maximum (VBM) and conduction band minimum (CBM) are located at Gamma resulting in a direct energy gap of about 0.89 eV for GGA and 1.20 eV for EV-GGA. The linear optical properties namely, the real and imaginary parts of the dielectric function and the reflectivity spectrum are calculated. This compound possesses a considerable negative birefringence
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BO - Biophysics
OECD FORD branch
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Project
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Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2010
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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