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Electronic structure and magnetism in UGa2: DFT+DMFT approach

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F21%3A00547732" target="_blank" >RIV/68378271:_____/21:00547732 - isvavai.cz</a>

  • Result on the web

    <a href="https://doi.org/10.1103/PhysRevB.103.205146" target="_blank" >https://doi.org/10.1103/PhysRevB.103.205146</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1103/PhysRevB.103.205146" target="_blank" >10.1103/PhysRevB.103.205146</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Electronic structure and magnetism in UGa2: DFT+DMFT approach

  • Original language description

    The debate whether uranium 5f electrons are closer to being localized or itinerant in the ferromagnetic compound UGa2 is not yet fully settled. The band theory, employing local exchange-correlation functionals, is biased toward itinerant 5f states and severely underestimates the magnetic moments. Using material-specific dynamical mean-field theory (LDA+DMFT), we probe how a less approximate description of electron-electron correlations improves the picture. We show that the LDA+DMFT method can accurately describe the magnetic moments in UGa2 as long as the exchange interaction between the uranium 6d and 5f electrons is preserved by a judicious choice of the spin-polarized double-counting correction. We discuss the computed electronic structure in relation to photoemission experiments and show how the correlations reduce the Sommerfeld coefficient of the electronic specific heat by shifting the 5f states slightly away from the Fermi level.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Result continuities

  • Project

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

  • Continuities

    I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Others

  • Publication year

    2021

  • 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

    2469-9950

  • e-ISSN

    2469-9969

  • Volume of the periodical

    103

  • Issue of the periodical within the volume

    20

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    14

  • Pages from-to

    205146

  • UT code for WoS article

    000655904700002

  • EID of the result in the Scopus database

    2-s2.0-85107068726