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| VOLUME 117 (2023) | ISSUE 8 | PAGE 596 |
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Coulomb correlations and electronic structure of CuCo2S4: a DFT + DMFT study
S. L. Skornyakov+*, I. O. Trifonov+*, V. I. Anisimov+*
+M. N. Miheev Institute of Metal Physics, Russian Academy of Sciences, 620108 Yekaterinburg, Russia *Institute of Physics and Technology, Ural Federal University, 620002 Yekaterinburg, Russia
Abstract
By employing a combined method of density functional theory and dynamical mean-field theory (DFT + DMFT) we study the spectral properties and local moment formation in the normal state of a Co-based superconductor CuCo2S4. The obtained quasiparticle mass enhancement  is smaller than
that in iron-based parent compounds indicating weak correlations
in the Co 3d states. We show that the mass enhancement is
accompanied by an insignificant renormalization and shift of
the bands in the vicinity of the Fermi level. This subtle modification
is sufficient to induce a substantial transformation of one
of the Fermi surface sheets and occurs due to the presence of
shallow Fermi surface pockets in the electronic structure of
CuCo2S4. The calculated local and fluctuating moments
are smaller than those in iron-based superconductors questioning
the importance of spin fluctuations for understanding the
pairing mechanism of CuCo2S4.
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