Orbital selective insulator-metal transition in V2O3 under external pressure

Abstract

We present a detailed account of the physics of Vanadium sesquioxide (${\mathrm{V}}_2{\mathrm{O}}_3$), a benchmark system for studying correlation induced metal-insulator transition(s). Based on a detailed perusal of a wide range of experimental data, we stress the importance of multi-orbital Coulomb interactions in concert with first-principles LDA bandstructure for a consistent understanding of the PI-PM MIT under pressure. Using LDA+DMFT, we show how the MIT is of the orbital selective type, driven by large changes in dynamical spectral weight in response to small changes in trigonal field splitting under pressure. Very good quantitative agreement with ($i$) the switch of orbital occupation and ($ii$) S=1 at each $V^{3+}$ site across the MIT, and ($iii$) carrier effective mass in the PM phase, is obtained. Finally, using the LDA+DMFT solution, we have estimated screening induced renormalisation of the local, multi-orbital Coulomb interactions. Computation of the one-particle spectral function using these screened values is shown to be in excellent quantitative agreement with very recent experimental (PES and XAS) results. These findings provide strong support for an orbital-selective Mott transition in paramagnetic ${\mathrm{V}}_2{\mathrm{O}}_3$.

12 pages, 7 figures

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• Auxiliary Field Quantum Monte Carlo for Multiband Hubbard Models: Controlling the Sign and Phase Problems to Capture Hund's Physics
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• Fermi Surface of Metallic V${}_2$O${}_3$ from Angle-Resolved Photoemission: Mid-level Filling of $e_g^{\pi }$ Bands
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• Quantum Criticality in the 122 Iron Pnictide Superconductors Emerging from Orbital-Selective Mottness
• Development of an efficient impurity solver in dynamical mean field theory for multi-band systems: The iterative perturbation theory combined with the parquet equations
• Photo-induced insulator-metal transition in paramagnetic (V${}_{1-x}$Cr${}_x$)${}_2$O${}_3$
• Realization of a "Two Relaxation Rates" in the Hubbard-Falicov-Kimball Model
• Variational study of the antiferromagnetic insulating phase of V2O3 based on Nth order Muffin-Tin-Orbitals
• Microscopic Description of Unconventional Nodal Superconductivity in FeSe