Effect of Coulomb Correlations on the Electronic Structure of Bulk V2Se2O: a DFT + DMFT Study

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 \(m{\text{*/}}m \sim 1.34{-} 3.11\) 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 \(m{\text{*/}}m\) 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.