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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)
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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)
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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)
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skos:notation
| - RIV/60076658:12640/07:00008335!RIV08-MSM-12640___
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http://linked.open.../vavai/riv/strany
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http://linked.open...avai/riv/aktivita
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http://linked.open...avai/riv/aktivity
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http://linked.open...iv/cisloPeriodika
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http://linked.open...vai/riv/dodaniDat
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http://linked.open...aciTvurceVysledku
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http://linked.open.../riv/druhVysledku
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http://linked.open...iv/duvernostUdaju
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http://linked.open...titaPredkladatele
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http://linked.open...dnocenehoVysledku
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http://linked.open...ai/riv/idVysledku
| - RIV/60076658:12640/07:00008335
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
| - Generalized Gradient Approximation; Electronic-Properties; Crystal; Refinement (en)
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http://linked.open.../riv/klicoveSlovo
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http://linked.open...odStatuVydavatele
| - US - Spojené státy americké
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http://linked.open...ontrolniKodProRIV
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http://linked.open...i/riv/nazevZdroje
| - European Physical Journal B
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http://linked.open...in/vavai/riv/obor
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http://linked.open...ichTvurcuVysledku
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http://linked.open...cetTvurcuVysledku
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http://linked.open...UplatneniVysledku
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http://linked.open...v/svazekPeriodika
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http://linked.open...iv/tvurceVysledku
| - Reshak, Ali Hussain
- Baaziz, H.
- Charifi, Z.
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http://linked.open...n/vavai/riv/zamer
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issn
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number of pages
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http://localhost/t...ganizacniJednotka
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