About: Atomic and electronic structure of GaP/Si(111), GaP/Si(110), and GaP/Si(113) interfaces and superlattices studied by density functional theory

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About: Atomic and electronic structure of GaP/Si(111), GaP/Si(110), and GaP/Si(113) interfaces and superlattices studied by density functional theory Goto Sponge NotDistinct Permalink

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Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://prb.aps.org/abstract/PRB/v88/i11/e115312
Description	The atomic structure of GaP(111)/Si(111), GaP(110)/Si(110), and GaP(113)/Si(113) heterointerfaces was studied by ab initio calculations employing the density functional theory (DFT). Relative formation energies were computed for the interface layers allowing for atomic intermixing. The application of the electron-counting model, a construction principle used for surface reconstructions, to the case of the GaP(111)/Si(111) interfaces leads to electronic compensation at the heterovalent interfaces and to a reduction of the interface formation energy. The speciﬁc equilibrium (111) interface reconstruction can be tuned by changing the chemical potential. The atomic structure of GaP(111)/Si(111), GaP(110)/Si(110), and GaP(113)/Si(113) heterointerfaces was studied by ab initio calculations employing the density functional theory (DFT). Relative formation energies were computed for the interface layers allowing for atomic intermixing. The application of the electron-counting model, a construction principle used for surface reconstructions, to the case of the GaP(111)/Si(111) interfaces leads to electronic compensation at the heterovalent interfaces and to a reduction of the interface formation energy. The speciﬁc equilibrium (111) interface reconstruction can be tuned by changing the chemical potential. (en)
Title	Atomic and electronic structure of GaP/Si(111), GaP/Si(110), and GaP/Si(113) interfaces and superlattices studied by density functional theory Atomic and electronic structure of GaP/Si(111), GaP/Si(110), and GaP/Si(113) interfaces and superlattices studied by density functional theory (en)
skos:prefLabel	Atomic and electronic structure of GaP/Si(111), GaP/Si(110), and GaP/Si(113) interfaces and superlattices studied by density functional theory Atomic and electronic structure of GaP/Si(111), GaP/Si(110), and GaP/Si(113) interfaces and superlattices studied by density functional theory (en)
skos:notation	RIV/68378271:_____/13:00398143!RIV14-GA0-68378271
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GPP204/10/P028)
http://linked.open...iv/cisloPeriodika	11
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Romanyuk, Olexandr
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	Fyzikální ústav AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	62447
http://linked.open...ai/riv/idVysledku	RIV/68378271:_____/13:00398143
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	GaP; heterointerface structure; DFT (en)
http://linked.open.../riv/klicoveSlovo	GaP heterointerface structure DFT
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[6A780D3FF785]
http://linked.open...i/riv/nazevZdroje	Physical Review. B
http://linked.open...in/vavai/riv/obor	BM
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Electron energy losses at solid surfaces
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	88
http://linked.open...iv/tvurceVysledku	Grosse, F. Romanyuk, Olexandr Hannappel, T.
http://linked.open...ain/vavai/riv/wos	000324690400006
issn	1098-0121
number of pages	8 (xsd:int)
http://bibframe.org/vocab/doi	10.1103/PhysRevB.88.115312

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