Optical properties of the alkaline-earth fluorohalides matlockite-type structure SrFX (X = Cl, Br, I) compounds
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F08%3A00009360" target="_blank" >RIV/60076658:12640/08:00009360 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Optical properties of the alkaline-earth fluorohalides matlockite-type structure SrFX (X = Cl, Br, I) compounds
Original language description
The optical properties of the SrFX (X = Cl, Br, I) compound have been reported using the full potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2K code. We employed the generalized gradient approximation (GGA), which isbased 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 the valence band maximum (VBM) and conduction band minimum (CBM) are located at F resulting in a direct energy gap. We present calculations of the frequency-dependent complex dielectric function epsilon(omega) and its zero-frequency limit epsilon(1)(0). We find that the value of epsilon(1)(0) increases on decreasing the energy gap. The reflectivity spectra and absorption coefficient have been calculated and compared with the available experimental data.
Czech name
Optické vlastnosti halogenidů fluoru se sloučeninami alkalických zemin typu ?matlockite? se strukturou SrFX (X = Cl, Br, I)
Czech description
Optické vlastnosti sloučenin SrFX (X = Cl, Br, I) byly popsány použitím ?full potential linearized augmented plane wave (FP-LAPW)? metody realizovanou kódem WIEN2K. Využili jsme zobecněnou gradientovou aproximaci (GGA), která je založena na výměně funkční korelace energie omtimalizované na výpočet celkové energie. Užili jsme ?Engel-Vosko GGA? formule, která optimalizuje odpovídající potenciál počítání struktury. Naše výpočty ukazují, že rozsah maxima valence (VBM) a rozsah minima vodivosti (CBM) je lokalizována v F, vyplývá to z přímé energetické mezery.
Classification
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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Result continuities
Project
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Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2008
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physica B - Condensed Matter
ISSN
0921-4526
e-ISSN
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Volume of the periodical
403
Issue of the periodical within the volume
4
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
6
Pages from-to
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UT code for WoS article
000253188800034
EID of the result in the Scopus database
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