<p>We present results of density functional theory (DFT) plus dynamical mean-field theory (DFT + DMFT) calculations of the electronic structure of bulk paramagnetic V<sub>2</sub>Se<sub>2</sub>O. We show that local Coulomb correlations in the partially filled V <InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11448_2025_4245_Article_IEq1.gif" Format="GIF" Height="14" Rendition="HTML" Resolution="72" Type="Linedraw" Width="21" /> </InlineMediaObject> <EquationSource Format="TEX">\(3d\)</EquationSource> <!--JETPLet2560732Skornyakov-m1--> </InlineEquation> 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 V<sub>2</sub>Se<sub>2</sub>O. The V <InlineEquation ID="IEq2"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11448_2025_4245_Article_IEq1.gif" Format="GIF" Height="14" Rendition="HTML" Resolution="72" Type="Linedraw" Width="21" /> </InlineMediaObject> <EquationSource Format="TEX">\(3d\)</EquationSource> <!--JETPLet2560732Skornyakov-m2--> </InlineEquation> states exhibit a quasiparticle mass enhancement <InlineEquation ID="IEq3"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11448_2025_4245_Article_IEq3.gif" Format="GIF" Height="19" Rendition="HTML" Resolution="72" Type="Linedraw" Width="140" /> </InlineMediaObject> <EquationSource Format="TEX">\(m{\text{*/}}m \sim 1.34{-} 3.11\)</EquationSource> <!--JETPLet2560732Skornyakov-m3--> </InlineEquation> comparable to that in the isostructural compound V<sub>2</sub>Te<sub>2</sub>O. We demonstrate that orbital selectivity of correlation effects in V<sub>2</sub>Se<sub>2</sub>O is less pronounced compared to V<sub>2</sub>Te<sub>2</sub>O as can be traced from the weaker differentiation of <InlineEquation ID="IEq4"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11448_2025_4245_Article_IEq4.gif" Format="GIF" Height="19" Rendition="HTML" Resolution="72" Type="Linedraw" Width="49" /> </InlineMediaObject> <EquationSource Format="TEX">\(m{\text{*/}}m\)</EquationSource> <!--JETPLet2560732Skornyakov-m4--> </InlineEquation> and local spin correlation functions for different V <InlineEquation ID="IEq5"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11448_2025_4245_Article_IEq1.gif" Format="GIF" Height="14" Rendition="HTML" Resolution="72" Type="Linedraw" Width="21" /> </InlineMediaObject> <EquationSource Format="TEX">\(3d\)</EquationSource> <!--JETPLet2560732Skornyakov-m5--> </InlineEquation> orbitals. The analysis of the temperature dependence of the self-energy allows us to speculate on possible deviations from the Fermi-liquid behavior of V<sub>2</sub>Se<sub>2</sub>O.</p>

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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

摘要

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.