Metal-Insulator Transition and Lattice Instability of Paramagnetic V2O3

Abstract

We determine the electronic structure and phase stability of paramagnetic V${}_2$O${}_3$ at the Mott-Hubbard metal-insulator phase transition, by employing a combination of an ab initio method for calculating band structures with dynamical mean-field theory. The structural transformation associated with the metal-insulator transition is found to occur upon a slight expansion of the lattice volume by $\sim 1.5$ %, in agreement with experiment. Our results show that the structural change precedes the metal-insulator transition, implying a complex interplay between electronic and lattice degrees of freedom at the transition. Electronic correlations and full charge self-consistency are found to be crucial for a correct description of the properties of V${}_2$O${}_3$.

5 pages, 4 figures

References in corpus (18)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Continuous-time Monte Carlo methods for quantum impurity models
• Quantum Monte Carlo Impurity Solver for Cluster DMFT and Electronic Structure Calculations in Adjustable Base
• Dynamical Mean-Field Theory within an Augmented Plane-Wave Framework: Assessing Electronic Correlations in the Iron Pnictide LaFeAsO
• Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals
• Self-consistency over the charge-density in dynamical mean-field theory: a linear muffin-tin implementation and some physical implications
• A Microscopic View on the Mott transition in Chromium-doped V2O3
• Enhanced Crystal Field Splitting and Orbital Selective Coherence by Strong Correlations in V_2O_3
• Construction and solution of a Wannier-functions based Hamiltonian in the pseudopotential plane-wave framework for strongly correlated materials
• Computing total energies in complex materials using charge self-consistent DFT+DMFT
• Quasiparticle evolution and pseudogap formation in V2O3: An infrared spectroscopy study
• Mott-Hubbard transition in V2O3 revisited
• Approaching finite-temperature phase diagrams of strongly correlated materials: a case study for V2O3
• Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3
• Photoemission study of (V${}_{1-x}$M${}_x$)${}_2$O${}_3$ (M=Cr, Ti)
• Shining light on transition metal oxides: unveiling the hidden Fermi Liquid
• Multi-orbital Effects in Optical Properties of Vanadium Sesquioxide
• How chromium doping affects the correlated electronic structure of V2O3

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