About: Spin state of LaCoO3: Dependence on CoO6 octahedra geometry

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Elektronová struktura rhomboedrického perovskitu LaCoO3je vypočítána pro množství struktur s proměnnou geometrií oktaedru CoO6 . Výpočty jsou založeny na metodě GGA+U. Spin S kobaltového iontu odpovídá bud´ střednímu spinu [(IS), S=1] nebo nízkému spinu [(LS), S=0]. Stav IS je stabilnější než stav LS ve strukturách s delší vzdáleností Co-O a otevřenejším úhlem Co-O-Co. Výsledky GGA+U jsou v souladu s nedávno pozorovaným LS-IS přecjodem za zvýšeného t laku (cs) The electronic structure of the rhomohedral LaCoO3 perovskite is calculated for a number of structures with varying CoO6 octahedra geometry. The calculations are based on the GGA+U method. The spin S of the cobalt ion is found to correspond either to the intermediate spin state [(IS), S=1] or to low spin state [(LS), S=0]. The IS state is more stable than the LS state for structures with longer Co-O distances and more Co-O-Co angles. The GGA+U results are in agreement with recently observed pressure-induced IS-LS transition The electronic structure of the rhomohedral LaCoO3 perovskite is calculated for a number of structures with varying CoO6 octahedra geometry. The calculations are based on the GGA+U method. The spin S of the cobalt ion is found to correspond either to the intermediate spin state [(IS), S=1] or to low spin state [(LS), S=0]. The IS state is more stable than the LS state for structures with longer Co-O distances and more Co-O-Co angles. The GGA+U results are in agreement with recently observed pressure-induced IS-LS transition (en)
Title	Spin state of LaCoO3: Dependence on CoO6 octahedra geometry Spinový stav .LaCoO3: Závislost na geometrii oktaedru CoO6 (cs) Spin state of LaCoO3: Dependence on CoO6 octahedra geometry (en)
skos:prefLabel	Spin state of LaCoO3: Dependence on CoO6 octahedra geometry Spinový stav .LaCoO3: Závislost na geometrii oktaedru CoO6 (cs) Spin state of LaCoO3: Dependence on CoO6 octahedra geometry (en)
skos:notation	RIV/68378271:_____/05:00021231!RIV06-AV0-68378271
http://linked.open.../vavai/riv/strany	054420/1;054420/6
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(IAA1010214), Z(AV0Z10100521)
http://linked.open...iv/cisloPeriodika	5
http://linked.open...vai/riv/dodaniDat	2006
http://linked.open...aciTvurceVysledku	Novák, Pavel Knížek, Karel Jirák, Zdeněk
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	543955
http://linked.open...ai/riv/idVysledku	RIV/68378271:_____/05:00021231
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	LaCoO3; LDA+U; spin state (en)
http://linked.open.../riv/klicoveSlovo	LaCoO3 spin state LDA+U
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[17C4ADB41A6A]
http://linked.open...i/riv/nazevZdroje	Physical Review. B
http://linked.open...in/vavai/riv/obor	BM
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Electronic structure of complex magnetic systems
http://linked.open...UplatneniVysledku	2005
http://linked.open...v/svazekPeriodika	71
http://linked.open...iv/tvurceVysledku	Novák, Pavel Knížek, Karel Jirák, Zdeněk
http://linked.open...n/vavai/riv/zamer	Physics and technology of nanostructures, surfaces and thin films
issn	1098-0121
number of pages	6 (xsd:int)
is http://linked.open...avai/riv/vysledek of	Spin state of LaCoO3: Dependence on CoO6 octahedra geometry

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