About: X-ray Photoelectron Spectrum and Electronic Properties of a Noncentrosymmetric Chalcopyrite Compound HgGa2S4: LDA, GGA, and EV-GGA

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	An all electron full potential linearized augmented plane wave method has been applied for a theoretical study of the band structure, density of states, and electron charge density of a noncentrosymmetric chalcopyrite compound HgGa2S4 using three different approximations for the exchange cot-relation potential. Our calculations show that the valence band maximum (VBM) and conduction band minimum (CBM) are located at F resulting, in a direct energy gap of about 2.0, 2.2, and 2.8 eV for local density approximation (LDA), generalized gradient approximation (GGA), and Engel-Vosko (EVGGA) compared to the experimental value of 2.84 eV. We notice that EVGGA shows excellent agreement with the experimental data. This agreement is attributed to the fact that the Engel-Vosko GGA formalism optimizes the corresponding potential for band structure calculations. We make a detailed comparison of the density of states deduced from the X-ray photoelectron spectra with our calculations. An all electron full potential linearized augmented plane wave method has been applied for a theoretical study of the band structure, density of states, and electron charge density of a noncentrosymmetric chalcopyrite compound HgGa2S4 using three different approximations for the exchange cot-relation potential. Our calculations show that the valence band maximum (VBM) and conduction band minimum (CBM) are located at F resulting, in a direct energy gap of about 2.0, 2.2, and 2.8 eV for local density approximation (LDA), generalized gradient approximation (GGA), and Engel-Vosko (EVGGA) compared to the experimental value of 2.84 eV. We notice that EVGGA shows excellent agreement with the experimental data. This agreement is attributed to the fact that the Engel-Vosko GGA formalism optimizes the corresponding potential for band structure calculations. We make a detailed comparison of the density of states deduced from the X-ray photoelectron spectra with our calculations. (en)
Title	X-ray Photoelectron Spectrum and Electronic Properties of a Noncentrosymmetric Chalcopyrite Compound HgGa2S4: LDA, GGA, and EV-GGA X-ray Photoelectron Spectrum and Electronic Properties of a Noncentrosymmetric Chalcopyrite Compound HgGa2S4: LDA, GGA, and EV-GGA (en)
skos:prefLabel	X-ray Photoelectron Spectrum and Electronic Properties of a Noncentrosymmetric Chalcopyrite Compound HgGa2S4: LDA, GGA, and EV-GGA X-ray Photoelectron Spectrum and Electronic Properties of a Noncentrosymmetric Chalcopyrite Compound HgGa2S4: LDA, GGA, and EV-GGA (en)
skos:notation	RIV/67179843:_____/09:00342936!RIV11-AV0-67179843
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(AV0Z60870520), Z(MSM6007665808)
http://linked.open...iv/cisloPeriodika	17
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	AL- JAARY, Ali Reshak
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	Centrum výzkumu globální změny AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	352148
http://linked.open...ai/riv/idVysledku	RIV/67179843:_____/09:00342936
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	generalized gradient approximation; nonlinear-optical; properties; crystals (en)
http://linked.open.../riv/klicoveSlovo	generalized gradient approximation crystals properties nonlinear-optical
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[133490750276]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry B
http://linked.open...in/vavai/riv/obor	BO
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...UplatneniVysledku	2009
http://linked.open...v/svazekPeriodika	113
http://linked.open...iv/tvurceVysledku	Auluck, S. Khenata, R. Kityk, I. V. Plucinski, K. J. Reshak, Ali H
http://linked.open...ain/vavai/riv/wos	000265529900019
http://linked.open...n/vavai/riv/zamer	Spatial and functional dynamics of biological, ecological and socio-economic systems interacting with global climatic change Fyzikální biologie -nové přístupy v biologickém výzkumu
issn	1520-6106
number of pages	6 (xsd:int)

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