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

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About: First-principles study of the optical properties of PbFX (X = Cl, Br, I) compounds in its matlockite-type structure Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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 (en) Představili jsme výsledky studieoptických vlastností směsí PbFX (X = Cl, Br, I) v jejich matlokitní struktuře použitím metody rozšířených vln (FP-LAPW). (cs)
Title	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 (en) Studie základních principů optických vlastností směsí PbFX (X = Cl, Br, I) (cs)
skos:prefLabel	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 (en) Studie základních principů optických vlastností směsí PbFX (X = Cl, Br, I) (cs)
skos:notation	RIV/60076658:12640/07:00008335!RIV08-MSM-12640___
http://linked.open.../vavai/riv/strany	463-468
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(MSM6007665808)
http://linked.open...iv/cisloPeriodika	4
http://linked.open...vai/riv/dodaniDat	2008
http://linked.open...aciTvurceVysledku	Reshak, Ali Hussain
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Jihočeská univerzita v Českých Budějovicích / Ústav fyzikální biologie
http://linked.open...dnocenehoVysledku	422134
http://linked.open...ai/riv/idVysledku	RIV/60076658:12640/07:00008335
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Generalized Gradient Approximation; Electronic-Properties; Crystal; Refinement (en)
http://linked.open.../riv/klicoveSlovo	Crystal Refinement Generalized Gradient Approximation Electronic-Properties
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[EEA6D2B22F87]
http://linked.open...i/riv/nazevZdroje	European Physical Journal B
http://linked.open...in/vavai/riv/obor	BO
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...UplatneniVysledku	2007
http://linked.open...v/svazekPeriodika	60
http://linked.open...iv/tvurceVysledku	Reshak, Ali Hussain Baaziz, H. Charifi, Z.
http://linked.open...n/vavai/riv/zamer	Fyzikální biologie -nové přístupy v biologickém výzkumu
issn	1434-6028
number of pages	6 (xsd:int)
http://localhost/t...ganizacniJednotka	12640

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