About: Elastic, electronic and optical properties of SiGe2N4 under pressure: An ab initio study

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	SiGe2N4 were studied by means of the full-relativistic version of the full-potential augmented plane wave plus local orbitals. We employed both the generalized-gradient approximation (GGA), which is based on exchange-correlation energy optimization to calculate the total energy, and the Engel-Vosko formalism, which optimizes the corresponding potential for band structure calculations. The calculated bulk properties, including lattice parameters, bulk modulus and their pressure derivatives, are in reasonable agreement with the available data. We have determined the full set of first-order elastic constants and their pressure dependence, which have not been calculated and measured yet. Band structure, density of states and pressure coefficients of energy band gaps are given. The obtained results for band structure using EV-GGA are larger than that of GGA. SiGe2N4 were studied by means of the full-relativistic version of the full-potential augmented plane wave plus local orbitals. We employed both the generalized-gradient approximation (GGA), which is based on exchange-correlation energy optimization to calculate the total energy, and the Engel-Vosko formalism, which optimizes the corresponding potential for band structure calculations. The calculated bulk properties, including lattice parameters, bulk modulus and their pressure derivatives, are in reasonable agreement with the available data. We have determined the full set of first-order elastic constants and their pressure dependence, which have not been calculated and measured yet. Band structure, density of states and pressure coefficients of energy band gaps are given. The obtained results for band structure using EV-GGA are larger than that of GGA. (en)
Title	Elastic, electronic and optical properties of SiGe2N4 under pressure: An ab initio study Elastic, electronic and optical properties of SiGe2N4 under pressure: An ab initio study (en)
skos:prefLabel	Elastic, electronic and optical properties of SiGe2N4 under pressure: An ab initio study Elastic, electronic and optical properties of SiGe2N4 under pressure: An ab initio study (en)
skos:notation	RIV/67179843:_____/09:00342932!RIV11-AV0-67179843
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(AV0Z60870520)
http://linked.open...iv/cisloPeriodika	373
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	312724
http://linked.open...ai/riv/idVysledku	RIV/67179843:_____/09:00342932
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	elastic constants; electronic properties; optical constants; pressure effects (en)
http://linked.open.../riv/klicoveSlovo	elastic constants electronic properties pressure effects optical constants
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[F62EA4FEAED1]
http://linked.open...i/riv/nazevZdroje	Physics Letters. A
http://linked.open...in/vavai/riv/obor	BO
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...UplatneniVysledku	2009
http://linked.open...v/svazekPeriodika	27-28
http://linked.open...iv/tvurceVysledku	Khenata, R. Bouhemadou, A. Rached, D. Benkhettou, N. Reshak, Ali H Moakafi, M.
http://linked.open...ain/vavai/riv/wos	000267348900017
http://linked.open...n/vavai/riv/zamer	Spatial and functional dynamics of biological, ecological and socio-economic systems interacting with global climatic change
issn	0375-9601
number of pages	6 (xsd:int)
is http://linked.open...avai/riv/vysledek of	Elastic, electronic and optical properties of SiGe2N4 under pressure: An ab initio study Elastic, electronic and optical properties of SiGe2N4 under pressure: An ab initio study Elastic, electronic and optical properties of SiGe2N4 under pressure: An ab initio study

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