<div class="csl-bib-body">
<div class="csl-entry">Hariki, A., Uozumi, T., & Kunes, J. (2017). LDA+DMFT approach to core-level spectroscopy: application to 3š¯‘‘ transition metal compounds. <i>Physical Review Accelerators and Beams</i>, <i>96</i>(4), Article 045111. https://doi.org/10.1103/physrevb.96.045111</div>
</div>
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dc.identifier.issn
2469-9888
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dc.identifier.uri
http://hdl.handle.net/20.500.12708/147355
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dc.description.abstract
We present a computational study of 2p core-level x-ray photoemission spectra of transition metal monoxides MO (M=Ni,Co,Mn) and sesquioxides M2O3 (M=V,Cr,Fe) using a theoretical framework based on the local-density approximation + dynamical mean-field theory. We find a very good description of the fine spectral features, which is a considerable improvement over the conventional cluster model. We analyze the role of nonlocal screening and its relationship to long-range magnetic order and lattice geometry. Our results reveal the potential of the present method for the analysis and interpretation of modern high-energy-resolution experiments.
en
dc.language.iso
en
-
dc.publisher
AMER PHYSICAL SOC
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dc.relation.ispartof
Physical Review Accelerators and Beams
-
dc.title
LDA+DMFT approach to core-level spectroscopy: application to 3š¯‘‘ transition metal compounds
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dc.type
Artikel
de
dc.type
Article
en
dc.type.category
Original Research Article
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tuw.container.volume
96
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tuw.container.issue
4
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tuw.journal.peerreviewed
true
-
tuw.peerreviewed
true
-
wb.publication.intCoWork
International Co-publication
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tuw.researchTopic.id
C1
-
tuw.researchTopic.id
Q6
-
tuw.researchTopic.id
M4
-
tuw.researchTopic.name
Computational Materials Science
-
tuw.researchTopic.name
Quantum Many-Body Systems
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tuw.researchTopic.name
Non-metallic Materials
-
tuw.researchTopic.value
40
-
tuw.researchTopic.value
40
-
tuw.researchTopic.value
20
-
dcterms.isPartOf.title
Physical Review Accelerators and Beams
-
tuw.publication.orgunit
E138-02 - Forschungsbereich Correlations: Theory and Experiments
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tuw.publisher.doi
10.1103/physrevb.96.045111
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dc.identifier.articleid
045111
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dc.identifier.eissn
2469-9888
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dc.description.numberOfPages
9
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tuw.author.orcid
0000-0002-6107-3452
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wb.sci
true
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wb.sciencebranch
Physik, Astronomie
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wb.sciencebranch.oefos
1030
-
wb.facultyfocus
Physik der Materie
de
wb.facultyfocus
Physics of Matter
en
wb.facultyfocus.faculty
E130
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item.grantfulltext
none
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item.openairecristype
http://purl.org/coar/resource_type/c_2df8fbb1
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item.openairetype
research article
-
item.languageiso639-1
en
-
item.cerifentitytype
Publications
-
item.fulltext
no Fulltext
-
crisitem.author.dept
E138-02 - Forschungsbereich Correlations: Theory and Experiments
-
crisitem.author.dept
E138-02 - Forschungsbereich Correlations: Theory and Experiments
