GGA+U calculations of correlated spin excitations in LaCoO3.
Result 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 basedon 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 matrixis 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 HSpopulation 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.
Keywords
ground stateslanthanum compoundsmagnetic structurespin systems
The result's identifiers
Result code in IS VaVaI
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
GGA+U calculations of correlated spin excitations in LaCoO3.
Original language 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 basedon 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 matrixis 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 HSpopulation 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.
Czech name
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Czech description
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Classification
Type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2009
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Review. B
ISSN
1098-0121
e-ISSN
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Volume of the periodical
79
Issue of the periodical within the volume
1
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
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UT code for WoS article
000262977900077
EID of the result in the Scopus database
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Basic information
Result type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP
BM - Solid-state physics and magnetism
Year of implementation
2009