About: GGA+U calculations of correlated spin excitations in LaCoO3.

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	GGA+U calculation study of many various Co3+ spin configurations for the model structures of LaCoO3 was performed. In addition to the nonmagnetic ground state based on the low-spin (LS) Co3+, the calculations evidence a number of stationary states based on the combinations of LS, high-spin (HS), and intermediate-spin (IS) Co3+ species. The stability of individual spin states is strongly conditioned by the character of neighboring spin states. If the amount of excited magnetic Co3+ ions in the LS matrix is small, their state is always of the HS kind. With an increasing number of Co3+ in HS states, a preference for antiparallel orientation of their spins appears and, at the same time, strong HS-HS nearest-neighbor correlations are evidenced. When the HS population in the LS matrix approaches a theoretical limit 1:1, further excitation to the HS state is hindered and alternative configurations based on clustering of the IS states become energetically favorable. GGA+U calculation study of many various Co3+ spin configurations for the model structures of LaCoO3 was performed. In addition to the nonmagnetic ground state based on the low-spin (LS) Co3+, the calculations evidence a number of stationary states based on the combinations of LS, high-spin (HS), and intermediate-spin (IS) Co3+ species. The stability of individual spin states is strongly conditioned by the character of neighboring spin states. If the amount of excited magnetic Co3+ ions in the LS matrix is small, their state is always of the HS kind. With an increasing number of Co3+ in HS states, a preference for antiparallel orientation of their spins appears and, at the same time, strong HS-HS nearest-neighbor correlations are evidenced. When the HS population in the LS matrix approaches a theoretical limit 1:1, further excitation to the HS state is hindered and alternative configurations based on clustering of the IS states become energetically favorable. (en)
Title	GGA+U calculations of correlated spin excitations in LaCoO3. GGA+U calculations of correlated spin excitations in LaCoO3. (en)
skos:prefLabel	GGA+U calculations of correlated spin excitations in LaCoO3. GGA+U calculations of correlated spin excitations in LaCoO3. (en)
skos:notation	RIV/68378271:_____/09:00331997!RIV10-AV0-68378271
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA202/06/0051), P(IAA100100611), Z(AV0Z10100521)
http://linked.open...iv/cisloPeriodika	1
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Novák, Pavel Knížek, Karel Jirák, Zdeněk Hejtmánek, Jiří
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	316411
http://linked.open...ai/riv/idVysledku	RIV/68378271:_____/09:00331997
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	ground states; lanthanum compounds; magnetic structure; spin systems (en)
http://linked.open.../riv/klicoveSlovo	magnetic structure ground states lanthanum compounds spin systems
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[8B3D86D3AF55]
http://linked.open...i/riv/nazevZdroje	Physical Review. B
http://linked.open...in/vavai/riv/obor	BM
http://linked.open...ichTvurcuVysledku	4 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...vavai/riv/projekt	Electronic structure and local spin states in doped cobaltites Magnetism and the insulator-metal transition in the Co3+/Co4+ perovskites.
http://linked.open...UplatneniVysledku	2009
http://linked.open...v/svazekPeriodika	79
http://linked.open...iv/tvurceVysledku	Novák, Pavel Knížek, Karel Jirák, Zdeněk Hejtmánek, Jiří Ku, W.
http://linked.open...ain/vavai/riv/wos	000262977900077
http://linked.open...n/vavai/riv/zamer	Physics and technology of nanostructures, surfaces and thin films
issn	1098-0121
number of pages	8 (xsd:int)
is http://linked.open...avai/riv/vysledek of	GGA+U calculations of correlated spin excitations in LaCoO3. GGA+U calculations of correlated spin excitations in LaCoO3. GGA+U calculations of correlated spin excitations in LaCoO3. GGA+U calculations of correlated spin excitations in LaCoO3.

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