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

Kód výsledku v 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>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

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

Computational Materials Science

ISSN

0927-0256

e-ISSN

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Svazek periodika

50

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

5

Strana od-do

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Kód UT WoS článku

000285657600050

EID výsledku v databázi Scopus

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