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We report results of a detailed theoretical study of the effect of Coulomb correlations on the structural, electronic, and magnetic properties of the non-pnictide iron-based superconductor YFe2Ge2. In particular, by employing the density functional theory plus dynamical mean-field theory method (DFT+DMFT) we perform a structural optimization of the unit-cell volume and the internal coordinate zGe of Ge. Our results for the lattice parameters obtained by DFT+DMFT show a much better agreement with experiment as compared to those calculated by DFT implying the importance of correlation effects. We show that YFe2Ge2 is a moderately correlated system with electron-electron correlations being strong enough to renormalize the low-energy band structure but not sufficient to form Hubbard bands, in close analogy to the iron-based pnictides and chalcogenides. The analysis of the local spin-spin correlation function and momentum-dependent spin susceptibility χ(q) indicates the correlation induced formation of short-lived local moments in the Fe t2g states and the presence of competing spin fluctuations, in agreement with experiment.
Язык оригиналаАнглийский
Номер статьи235103
ЖурналPhysical Review B
Том107
Номер выпуска23
DOI
СостояниеОпубликовано - 2023

    Предметные области WoS

  • Материаловедение, Междисциплинарные труды
  • Физика, Прикладная
  • Физика, Конденсированных сред

    Предметные области ASJC Scopus

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

ID: 41588759