Optical properties of alkaline-earth fluorohalides BaFX (X = Cl, Br, I) compounds

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67179843%3A_____%2F07%3A00098085" target="_blank" >RIV/67179843:_____/07:00098085 - isvavai.cz</a>

Alternative codes found

RIV/60076658:12640/07:00008336

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Optical properties of alkaline-earth fluorohalides BaFX (X = Cl, Br, I) compounds

Original language description

The ab initio calculations of the optical properties for the alkaline-earth fluorohalides BaFX (X = Cl, Br, I) compounds in its matlockite-type structure have been reported here by using the full potential linearized augmented plane wave (FP-LAPW) methodas implemented in the WIEN2K code. We employed generalized gradient approximation (GGA), which is based on exchange-correlation energy optimization to calculate the total energy. Also we have used the Engel-Vosko GGA formalism, which optimizes the corresponding potential for band structure calculations. Our calculations show that these compounds have a direct energy band gap (Gamma-Gamma). We have calculated the frequency-dependent complex dielectric function epsilon(omega) and its zero-frequency limitepsilon(1)(0). We find that the values of epsilon(1)(0) increases with decreasing the energy gap. The reflectivity spectra and absorption coefficient have been calculated and compared with the available experimental data.

Czech name

Optické vlastnosti směsí halogenfloridů alkalických zemin BaFX (X = Cl, Br, I)

Czech description

Měřili jsme optické vlastnosti směsí halogenfloridů alkalických zemin BaFX (X = Cl, Br, I).

Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

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Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2007

Confidentiality

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

Name of the periodical

Solid-State Electronics

ISSN

0038-1101

e-ISSN

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Volume of the periodical

51

Issue of the periodical within the volume

8

Country of publishing house

GB - UNITED KINGDOM

Number of pages

6

Pages from-to

1133-1138

UT code for WoS article

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EID of the result in the Scopus database

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