Electronic-Structure Theory of Plutonium Chalcogenides

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F09%3A00207116" target="_blank" >RIV/00216208:11320/09:00207116 - isvavai.cz</a>

Alternative codes found

RIV/68378271:_____/09:00331987

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Electronic-Structure Theory of Plutonium Chalcogenides

Original language description

The correlated band theory methods, the around-mean-field LDA U and dynamical LDA HIA (Hubbard-I), are applied to investigate the electronic structure of Pu chalcogenides. The LDA U calculations for PuX (X = S, Se, Te) provide non-magnetic ground state in agreement with the experimental data. Non-integer filling of 5f-manifold (from approx. 5.6 in PuS to 5.7 PuTe). indicates a mixed valence ground state which combines 5f5 and 5f6 multiplets. Making use of the dynamical LDA HIA method the photoelectron spectra are calculated in good agreement with experimental data. The three-peak feature near EF attributed to 5f-manifold is well reproduced by LDA HIA, and follows from mixed valence character of the ground state.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BM - Solid-state physics and magnetism

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2009

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Nuclear Materials

ISSN

0022-3115

e-ISSN

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Volume of the periodical

385

Issue of the periodical within the volume

1

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

4

Pages from-to

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UT code for WoS article

000264674600008

EID of the result in the Scopus database

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