Spin state transition and covalent bonding in LaCoO3.
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F12%3A00385616" target="_blank" >RIV/68378271:_____/12:00385616 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1103/PhysRevB.86.195104" target="_blank" >http://dx.doi.org/10.1103/PhysRevB.86.195104</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1103/PhysRevB.86.195104" target="_blank" >10.1103/PhysRevB.86.195104</a>
Alternative languages
Result language
angličtina
Original language name
Spin state transition and covalent bonding in LaCoO3.
Original language description
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.
Czech name
—
Czech description
—
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
—
Result continuities
Project
<a href="/en/project/GAP204%2F10%2F0284" target="_blank" >GAP204/10/0284: Magnetic and Transport Properties of LaCoO3: Dynamical Mean-Field Study</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2012
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
—
Volume of the periodical
86
Issue of the periodical within the volume
19
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
"195104-1"-"195104-9"
UT code for WoS article
000310684100004
EID of the result in the Scopus database
—