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Spin state transition and covalent bonding in LaCoO.sub.3./sub..
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SYSNO ASEP 0385616 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Spin state transition and covalent bonding in LaCoO3. Author(s) Křápek, Vlastimil (FZU-D)
Novák, Pavel (FZU-D) RID, ORCID
Kuneš, Jan (FZU-D) RID, ORCID, SAI
Novoselov, D. (RU)
Vorotin, D.M. (RU)
Anisimov, V.I. (RU)Source Title Physical Review B - ISSN 1098-0121
Roč. 86, č. 19 (2012), "195104-1"-"195104-9"Number of pages 9 s. Language eng - English Country US - United States Keywords LaCoO3 ; dynamical mean-field theory Subject RIV BM - Solid Matter Physics ; Magnetism R&D Projects GAP204/10/0284 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z10100521 - FZU-D (2005-2011) UT WOS 000310684100004 DOI https://doi.org/10.1103/PhysRevB.86.195104 Annotation We use the dynamical mean-field theory to study a p-d Hubbard Hamiltonian for LaCoO3 derived from ab initio calculations in local density approximation (LDA+DMFT scheme). We address the origin of local moments observed above 100 K and discuss their attribution to a particular atomic multiplet in the presence of covalent Co-O bonding. We show that in solids such attribution, based on the single ion picture, is in general not possible. We explain when and how the single ion picture can be generalized to provide a useful approximation in solids. Our results demonstrate that the apparent magnitude of the local moment is not necessarily indicative of the underlying atomic multiplet. We conclude that the local moment behavior in LaCoO3 arises from the high-spin state of Co and explain the precise meaning of this statement. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2013
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