Studie základních principů optických vlastností směsí PbFX (X = Cl, Br, I)

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F07%3A00008335" target="_blank" >RIV/60076658:12640/07:00008335 - 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

First-principles study of the optical properties of PbFX (X = Cl, Br, I) compounds in its matlockite-type structure

Popis výsledku v původním jazyce

We present the results of the ab initio theoretical study of the optical properties for PbFX (X = Cl, Br, I) compounds in its matlockite-type structure using the full potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2Kcode. 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 the valence band maximum (VBM) and conduction band minimum (CBM) are located at Z 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 values of epsilon(1) (0) increases with decreasing the energy gap. The reflectivity spectra and absorption coefficient has been calculated and compared with the available

Název v anglickém jazyce

First-principles study of the optical properties of PbFX (X = Cl, Br, I) compounds in its matlockite-type structure

Popis výsledku anglicky

We present the results of the ab initio theoretical study of the optical properties for PbFX (X = Cl, Br, I) compounds in its matlockite-type structure using the full potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2Kcode. 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 the valence band maximum (VBM) and conduction band minimum (CBM) are located at Z 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 values of epsilon(1) (0) increases with decreasing the energy gap. The reflectivity spectra and absorption coefficient has been calculated and compared with the available

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

2007

Kód důvěrnosti údajů

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

Název periodika

European Physical Journal B

ISSN

1434-6028

e-ISSN

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Svazek periodika

60

Číslo periodika v rámci svazku

4

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

6

Strana od-do

463-468

Kód UT WoS článku

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EID výsledku v databázi Scopus

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