Theory of valence-band and core-level photoemission from plutonium dioxide
Result description
The correlated-band theory implemented as a combination of the local-density approximation with the dynamical mean-field theory is applied to PuO2. An insulating electronic structure, consistent with the experimental valence-band photoemission spectra, is obtained. The calculations yield a nonmagnetic ground state that is characterized by a noninteger filling of the plutonium 5f shell. The noninteger filling as well as the satellites appearing in the 4f core-level photoemission spectra originate in a sizable hybridization of the 5f shell with the 2p states of oxygen.
Keywords
electronic-structure calculationsdynamical mean-field theoryMott insulatorsactinidesoxidesphotoemission
The result's identifiers
Result code in IS VaVaI
Result on the web
DOI - Digital Object Identifier
Alternative languages
Result language
angličtina
Original language name
Theory of valence-band and core-level photoemission from plutonium dioxide
Original language description
The correlated-band theory implemented as a combination of the local-density approximation with the dynamical mean-field theory is applied to PuO2. An insulating electronic structure, consistent with the experimental valence-band photoemission spectra, is obtained. The calculations yield a nonmagnetic ground state that is characterized by a noninteger filling of the plutonium 5f shell. The noninteger filling as well as the satellites appearing in the 4f core-level photoemission spectra originate in a sizable hybridization of the 5f shell with the 2p states of oxygen.
Czech name
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Czech description
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Classification
Type
D - Article in proceedings
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
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Result continuities
Project
GAP204/10/0330: Nanostructured actinide-based materials: Theory and experiment
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Article name in the collection
Journal of Physics: Conference Series. Vol. 592
ISBN
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ISSN
1742-6588
e-ISSN
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Number of pages
6
Pages from-to
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Publisher name
IOP Publishing Ltd,
Place of publication
Bristol
Event location
Grenoble
Event date
Jul 7, 2014
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
000352239200054
Basic information
Result type
D - Article in proceedings
CEP
BM - Solid-state physics and magnetism
Year of implementation
2015