Electronic structure and photoemission in plutonium chalcogenides

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F08%3A00323225" target="_blank" >RIV/68378271:_____/08:00323225 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Electronic structure and photoemission in plutonium chalcogenides
Original language description
The electronic structure of Pu chalcogenides is investigated making use of static around-mean-field LDA+U and dynamical LDA+HIA (Hubbard-I) methods. The LDA+U calculations provide correct non-magnetic ground state for PuX (X=S,Se,Te) with 5f-manifold non-integer filling (5.6(PuS)-5.7(PuTe)). This is an indication of a mixed valence ground state which is a combination of f5 and f6 multiplets. The photoelectron spectra are calculated in good agreement with experimental data. The 5f-manifold three-peaks feature near EF is well reproduced by LDA+HIA, and follows from mixed valence character of the ground state.
Czech name
Elektronová struktura a fotoelektronová spektroskopie ve chalcogenideh plutonia
Czech description
Výpočty DMFT elektronové struktury a fotoelektronových spekter PuS, PuSe a PuTe.

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2008
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Article name in the collection
Actinides 2008?Basic Science, Applications, and Technology
ISBN
978-1-60511-074-5
ISSN
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e-ISSN
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Number of pages
6
Pages from-to
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Publisher name
Materials Research Society
Place of publication
Warrendale, PA
Event location
San Francisco
Event date
Mar 24, 2008
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
000258911500008

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