Structural, electronic and optical properties of AgI under pressure

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67179843%3A_____%2F08%3A00343308" target="_blank" >RIV/67179843:_____/08:00343308 - 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

Structural, electronic and optical properties of AgI under pressure

Popis výsledku v původním jazyce

We report results of first-principles total-energy calculations for structural properties of the group I-VII silver iodide (AgI) semiconductor compound under pressure for B1 (rocksalt), B2 (cesium chloride), B3 (zinc-blende) and B4 (wurtzite) structures.Calculations have been performed using all-electron full-otential linearized augmented plane wave plus local orbitals FP-LAPW + lo method based on density-functional theory (DFT) and using generalised gradient approximation for the purpose of exchange correlation energy functional. In agreement with experimental and earlier ab initio calculations, we find that the B3 phase is slightly lower in energy than the B4 phase, and it transforms to B1 structure at 4.19 GPa. Moreover, we found AgI has direct gapin B3 structure with a band gap of 1.378 eV and indirect band gap in B1 phase with a bandgap around 0.710 eV. We also present results of the effective masses for the electrons in the conduction band and the holes in the valence band.

Název v anglickém jazyce

Structural, electronic and optical properties of AgI under pressure

Popis výsledku anglicky

We report results of first-principles total-energy calculations for structural properties of the group I-VII silver iodide (AgI) semiconductor compound under pressure for B1 (rocksalt), B2 (cesium chloride), B3 (zinc-blende) and B4 (wurtzite) structures.Calculations have been performed using all-electron full-otential linearized augmented plane wave plus local orbitals FP-LAPW + lo method based on density-functional theory (DFT) and using generalised gradient approximation for the purpose of exchange correlation energy functional. In agreement with experimental and earlier ab initio calculations, we find that the B3 phase is slightly lower in energy than the B4 phase, and it transforms to B1 structure at 4.19 GPa. Moreover, we found AgI has direct gapin B3 structure with a band gap of 1.378 eV and indirect band gap in B1 phase with a bandgap around 0.710 eV. We also present results of the effective masses for the electrons in the conduction band and the holes in the valence band.

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)

Rok uplatnění

2008

Kód důvěrnosti údajů

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

Název periodika

Physics Letters. A

ISSN

0375-9601

e-ISSN

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Svazek periodika

372

Číslo periodika v rámci svazku

14

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

7

Strana od-do

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Kód UT WoS článku

000254946000029

EID výsledku v databázi Scopus

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