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

Result code in 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>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

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

Original language description

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

Czech name

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

Czech description

Představili jsme výsledky studieoptických vlastností směsí PbFX (X = Cl, Br, I) v jejich matlokitní struktuře použitím metody rozšířených vln (FP-LAPW).

Type

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

CEP classification

BO - Biophysics

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

European Physical Journal B

ISSN

1434-6028

e-ISSN

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Volume of the periodical

60

Issue of the periodical within the volume

4

Country of publishing house

US - UNITED STATES

Number of pages

6

Pages from-to

463-468

UT code for WoS article

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EID of the result in the Scopus database

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