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Electronic structure and core-level spectra of light actinide dioxides in the dynamical mean-field theory

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F15%3A00452097" target="_blank" >RIV/68378271:_____/15:00452097 - isvavai.cz</a>

  • Result on the web

    <a href="http://dx.doi.org/10.1103/PhysRevB.92.085125" target="_blank" >http://dx.doi.org/10.1103/PhysRevB.92.085125</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1103/PhysRevB.92.085125" target="_blank" >10.1103/PhysRevB.92.085125</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Electronic structure and core-level spectra of light actinide dioxides in the dynamical mean-field theory

  • Original language description

    The local-density approximation combined with the dynamical mean-field theory (LDA+DMFT) is applied to the paramagnetic phase of light actinide dioxides: UO2, NpO2, and PuO2. The calculated band gaps and the valence-band electronic structure are in verygood agreement with the optical absorption experiments as well as with the photoemission spectra. The hybridization of the actinide 5f shell with the 2p states of oxygen is found to be relatively large; it increases the filling of the 5f orbitals from the nominal ionic configurations with two, three, and four electrons to nearly half-integer values 2.5, 3.4, and 4.4. The large hybridization leaves an imprint also on the core-level photoemission spectra in the form of satellite peaks. It is demonstratedthat these satellites are accurately reproduced by the LDA+DMFT calculations.

  • 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/GC15-05872J" target="_blank" >GC15-05872J: Nanoscale magnetic phenomena driven by electron correlations</a><br>

  • 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

  • Name of the periodical

    Physical Review. B

  • ISSN

    1098-0121

  • e-ISSN

  • Volume of the periodical

    92

  • Issue of the periodical within the volume

    8

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    10

  • Pages from-to

    "085125-1"-"085125-10"

  • UT code for WoS article

    000359676600003

  • EID of the result in the Scopus database

    2-s2.0-84940053715