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Statements

Subject Item
n2:RIV%2F60076658%3A12640%2F08%3A00009360%21RIV09-MSM-12640___
rdf:type
n9:Vysledek skos:Concept
dcterms: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 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 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. 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. 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 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 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.
dcterms:title
Optical properties of the alkaline-earth fluorohalides matlockite-type structure SrFX (X = Cl, Br, I) compounds Optické vlastnosti halogenidů fluoru se sloučeninami alkalických zemin typu ?matlockite? se strukturou SrFX (X = Cl, Br, I) Optical properties of the alkaline-earth fluorohalides matlockite-type structure SrFX (X = Cl, Br, I) compounds
skos:prefLabel
Optical properties of the alkaline-earth fluorohalides matlockite-type structure SrFX (X = Cl, Br, I) compounds Optical properties of the alkaline-earth fluorohalides matlockite-type structure SrFX (X = Cl, Br, I) compounds Optické vlastnosti halogenidů fluoru se sloučeninami alkalických zemin typu ?matlockite? se strukturou SrFX (X = Cl, Br, I)
skos:notation
RIV/60076658:12640/08:00009360!RIV09-MSM-12640___
n3:aktivita
n15:Z
n3:aktivity
Z(MSM6007665808)
n3:cisloPeriodika
4
n3:dodaniDat
n6:2009
n3:domaciTvurceVysledku
Reshak, Ali Hussain
n3:druhVysledku
n10:J
n3:duvernostUdaju
n14:S
n3:entitaPredkladatele
n17:predkladatel
n3:idSjednocenehoVysledku
385017
n3:idVysledku
RIV/60076658:12640/08:00009360
n3:jazykVysledku
n4:eng
n3:klicovaSlova
FP-LAPW; SrFX; optical properties
n3:klicoveSlovo
n5:optical%20properties n5:FP-LAPW n5:SrFX
n3:kodStatuVydavatele
NL - Nizozemsko
n3:kontrolniKodProRIV
[BE984C0202D3]
n3:nazevZdroje
Physica B - Condensed Matter
n3:obor
n16:BO
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
3
n3:rokUplatneniVysledku
n6:2008
n3:svazekPeriodika
403
n3:tvurceVysledku
Reshak, Ali Hussain Baaziz, H. Charifi, Z.
n3:wos
000253188800034
n3:zamer
n12:MSM6007665808
s:issn
0921-4526
s:numberOfPages
6
n8:organizacniJednotka
12640