Enhanced Crystal Field Splitting and Orbital Selective Coherence by Strong Correlations in V_2O_3

Abstract

We present a study of the paramagnetic metallic and insulating phases of vanadium sesquioxide by means of the $N$th order muffin-tin orbital implementation of density functional theory combined with dynamical mean-field theory. The transition is shown to be driven by a correlation-induced enhancement of the crystal field splitting within the $t_{2g}$ manifold, which results in a suppression of the hybridization between the $a_{1g}$ and $e_g^{\pi }$ bands. We discuss the changes in the effective quasi-particle band structure caused by the correlations and the corresponding self-energies. At temperatures of about 400 K we find the $a_{1g}$ orbitals to display coherent quasi-particle behavior, while a large imaginary part of the self-energy and broad features in the spectral function indicate that the $e_g^{\pi }$ orbitals are still far above their coherence temperature. The local spectral functions are in excellent agreement with recent bulk sensitive photoemission data. Finally, we also make a prediction for angle-resolved photoemission experiments by calculating momentum-resolved spectral functions.

Paper I will appear in condmat in two weeks

References in corpus (5)

• Dynamical mean-field theory using Wannier functions: a flexible route to electronic structure calculations of strongly correlated materials
• Momentum-resolved spectral functions of SrVO${}_3$ calculated by LDA+DMFT
• Pressure-induced metal-insulator transition in LaMnO3 is not of Mott-Hubbard type
• Ab initio electronic structure calculation of correlated systems: EMTO-DMFT approach
• Covalent bonding and hybridization effects in the corundum-type transition-metal oxides V2O3 and Ti2O3

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• Multisite versus multiorbital Coulomb correlations studied within finite-temperature exact diagonalization dynamical mean-field theory
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• Multi-orbital Effects in Optical Properties of Vanadium Sesquioxide
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• Doping-driven Mott transition in La_{1-x}Sr_xTiO_3 via simultaneous electron and hole doping of t2g subbands
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