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| VOLUME 122 (2025) | ISSUE 3 | PAGE 162 |
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Effect of Coulomb correlations on the electronic structure of bulk V2Se2O: a DFT + DMFT study
I. O. Trifonov+, S. L. Skornyakov+*, V. I. Anisimov+*
+M. N. Mikheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences, 620108 Yekaterinburg, Russia *Ural Federal University, 620062 Yekaterinburg, Russia
Abstract
We present results of density functional theory (DFT) plus dynamical mean-field theory (DFT + DMFT) calculations of the electronic structure of bulk paramagnetic V2Se2O. We show that local Coulomb correlations in the partially filled V 3d shells induce renormalizations of the DFT spectral functions close to the Fermi energy preserving their shape. These transformations are not accompanied by a spectral weight transfer to Hubbard bands, indicating a moderately correlated metallic state of bulk paramagnetic V2Se2O. The V 3d states exhibit a quasiparticle mass enhancement 
comparable to that in the isostructural compound V2Te2O.
We demonstrate that orbital selectivity of correlation effects in
V2Se2O is less pronounced compared to V2Te2O as
can be traced from the weaker differentiation of m*/m and local
spin correlation functions for different V 3d orbitals. The analysis
of the temperature dependence of the self-energy allows us to speculate
on possible deviations from the Fermi-liquid behavior of
V2Se2O.
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