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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

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

  • Czech description

Classification

  • Type

    D - Article in proceedings

  • CEP classification

    BM - Solid-state physics and magnetism

  • OECD FORD branch

Result continuities

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

  • ISSN

    1742-6588

  • e-ISSN

  • Number of pages

    6

  • Pages from-to

  • 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

D

CEP

BM - Solid-state physics and magnetism

Year of implementation

2015