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Statements

Subject Item
n2:RIV%2F68378271%3A_____%2F09%3A00331997%21RIV10-AV0-68378271
rdf:type
skos:Concept n18:Vysledek
dcterms: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.
dcterms:title
GGA+U calculations of correlated spin excitations in LaCoO3. GGA+U calculations of correlated spin excitations in LaCoO3.
skos:prefLabel
GGA+U calculations of correlated spin excitations in LaCoO3. GGA+U calculations of correlated spin excitations in LaCoO3.
skos:notation
RIV/68378271:_____/09:00331997!RIV10-AV0-68378271
n3:aktivita
n13:Z n13:P
n3:aktivity
P(GA202/06/0051), P(IAA100100611), Z(AV0Z10100521)
n3:cisloPeriodika
1
n3:dodaniDat
n8:2010
n3:domaciTvurceVysledku
n6:7941447 n6:6985599 n6:2553201 n6:1571214
n3:druhVysledku
n17:J
n3:duvernostUdaju
n12:S
n3:entitaPredkladatele
n14:predkladatel
n3:idSjednocenehoVysledku
316411
n3:idVysledku
RIV/68378271:_____/09:00331997
n3:jazykVysledku
n7:eng
n3:klicovaSlova
ground states; lanthanum compounds; magnetic structure; spin systems
n3:klicoveSlovo
n4:ground%20states n4:spin%20systems n4:magnetic%20structure n4:lanthanum%20compounds
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[8B3D86D3AF55]
n3:nazevZdroje
Physical Review. B
n3:obor
n16:BM
n3:pocetDomacichTvurcuVysledku
4
n3:pocetTvurcuVysledku
5
n3:projekt
n9:IAA100100611 n9:GA202%2F06%2F0051
n3:rokUplatneniVysledku
n8:2009
n3:svazekPeriodika
79
n3:tvurceVysledku
Hejtmánek, Jiří Jirák, Zdeněk Knížek, Karel Novák, Pavel Ku, W.
n3:wos
000262977900077
n3:zamer
n15:AV0Z10100521
s:issn
1098-0121
s:numberOfPages
8