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Statements

Subject Item
n2:RIV%2F60076658%3A12640%2F07%3A00008335%21RIV08-MSM-12640___
rdf:type
n10:Vysledek skos:Concept
dcterms: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 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 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 experimental dat 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 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 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 experimental dat Představili jsme výsledky studieoptických vlastností směsí PbFX (X = Cl, Br, I) v jejich matlokitní struktuře použitím metody rozšířených vln (FP-LAPW).
dcterms:title
Studie základních principů optických vlastností směsí PbFX (X = Cl, Br, I) First-principles study of the optical properties of PbFX (X = Cl, Br, I) compounds in its matlockite-type structure First-principles study of the optical properties of PbFX (X = Cl, Br, I) compounds in its matlockite-type structure
skos:prefLabel
Studie základních principů optických vlastností směsí PbFX (X = Cl, Br, I) First-principles study of the optical properties of PbFX (X = Cl, Br, I) compounds in its matlockite-type structure First-principles study of the optical properties of PbFX (X = Cl, Br, I) compounds in its matlockite-type structure
skos:notation
RIV/60076658:12640/07:00008335!RIV08-MSM-12640___
n3:strany
463-468
n3:aktivita
n16:Z
n3:aktivity
Z(MSM6007665808)
n3:cisloPeriodika
4
n3:dodaniDat
n13:2008
n3:domaciTvurceVysledku
Reshak, Ali Hussain
n3:druhVysledku
n14:J
n3:duvernostUdaju
n15:S
n3:entitaPredkladatele
n17:predkladatel
n3:idSjednocenehoVysledku
422134
n3:idVysledku
RIV/60076658:12640/07:00008335
n3:jazykVysledku
n6:eng
n3:klicovaSlova
Generalized Gradient Approximation; Electronic-Properties; Crystal; Refinement
n3:klicoveSlovo
n8:Electronic-Properties n8:Crystal n8:Refinement n8:Generalized%20Gradient%20Approximation
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[EEA6D2B22F87]
n3:nazevZdroje
European Physical Journal B
n3:obor
n4:BO
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
3
n3:rokUplatneniVysledku
n13:2007
n3:svazekPeriodika
60
n3:tvurceVysledku
Baaziz, H. Charifi, Z. Reshak, Ali Hussain
n3:zamer
n12:MSM6007665808
s:issn
1434-6028
s:numberOfPages
6
n9:organizacniJednotka
12640