Density functional study of optical properties of beryllium chalcogenides compounds in nickel arsenide B8 structure

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F12%3A43884019" target="_blank" >RIV/60076658:12520/12:43884019 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.physb.2011.09.127" target="_blank" >http://dx.doi.org/10.1016/j.physb.2011.09.127</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.physb.2011.09.127" target="_blank" >10.1016/j.physb.2011.09.127</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Density functional study of optical properties of beryllium chalcogenides compounds in nickel arsenide B8 structure

Popis výsledku v původním jazyce

The structural, electronic and optical properties of beryllium chalcogenides BeS, BeSe and BeTe using the full-potential linear augmented plane wave (FP-LAPW) method are investigated. The exchange-correlation energy within the local density approximation(LDA) and the generalized gradient approximation (GGA) are described. The Engel-Vosko (EVGGA) formalism is applied for electronic and optical properties. The structural parameters of our model and the transition pressure from zinc-blende (B3) to the NiAs (B8) phase are confirmed. It is found that these compounds have indirect band gaps except for BeTe in NiAs (B8) phase. The results of reflectivity, refractive index and optical dielectric functions of Be compounds are investigated. An agreement is found between our results and those of other theoretical calculations and the experimental data.

Název v anglickém jazyce

Density functional study of optical properties of beryllium chalcogenides compounds in nickel arsenide B8 structure

Popis výsledku anglicky

The structural, electronic and optical properties of beryllium chalcogenides BeS, BeSe and BeTe using the full-potential linear augmented plane wave (FP-LAPW) method are investigated. The exchange-correlation energy within the local density approximation(LDA) and the generalized gradient approximation (GGA) are described. The Engel-Vosko (EVGGA) formalism is applied for electronic and optical properties. The structural parameters of our model and the transition pressure from zinc-blende (B3) to the NiAs (B8) phase are confirmed. It is found that these compounds have indirect band gaps except for BeTe in NiAs (B8) phase. The results of reflectivity, refractive index and optical dielectric functions of Be compounds are investigated. An agreement is found between our results and those of other theoretical calculations and the experimental data.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BH - Optika, masery a lasery

OECD FORD obor

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Projekt

<a href="/cs/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: Jihočeské výzkumné centrum akvakultury a biodiverzity hydrocenóz</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2012

Kód důvěrnosti údajů

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

Název periodika

Physica B - Condensed Matter

ISSN

0921-4526

e-ISSN

—

Svazek periodika

407

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

11

Strana od-do

286-296

Kód UT WoS článku

000300596000002

EID výsledku v databázi Scopus

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