Electronic Structure of Paramagnetic V_2O_3: Strongly Correlated Metallic and Mott Insulating Phase

Abstract

LDA+DMFT, the computation scheme merging the local density approximation and the dynamical mean-field theory, is employed to calculate spectra both below and above the Fermi energy and spin and orbital occupations in the correlated paramagnetic metallic and Mott insulating phase of V_2O_3. The self-consistent DMFT equations are solved by quantum Monte Carlo simulations. Room temperature calculations provide direct comparison with experiment. They show a significant increase of the quasiparticle height in comparison with the results at 1160 K. We also obtain new insights into the nature of the Mott-Hubbard transition in V_2O_3. Namely, it is found to be strikingly different from that in the one-band Hubbard model due to the orbital degrees of freedom. Furthermore we resolve the puzzle of the unexpectedly small Mott gap in Cr-doped V_2O_3.

14 pages, 22 figures

References in corpus (14)

• Mott transition and suppression of orbital fluctuations in orthorhombic 3$d^1$ perovskites
• Universality and Critical Behavior at the Mott transition
• Finite temperature numerical renormalization group study of the Mott-transition
• Mott-Hubbard Metal-Insulator Transition in Paramagnetic V_2O_3: a LDA+DMFT(QMC) Study
• Mutual Experimental and Theoretical Validation of Bulk Photoemission Spectra of Sr1-xCaxVO3
• The Cerium volume collapse: Results from the LDA+DMFT approach
• Prominent quasi-particle peak in the photoemission spectrum of the metallic phase of V_2O_3
• Thermodynamic and spectral properties of compressed Ce calculated by the merger of the local density approximation and dynamical mean field theory
• The spectral and magnetic properties of $\alpha$- and $\gamma$-Ce from the Dynamical Mean-Field Theory and Local Density Approximation
• Electronic Structure and Phase Transition in V2O3: Importance of 3d Spin-Orbit Interaction and Lattice Distortion
• Orbital Switching and the First-Order Insulator-Metal Transition in Paramagnetic V_2O_3
• Spin-1 effective Hamiltonian with three degenerate orbitals: An application to the case of V${}_2$O${}_3$
• Orbital state and magnetic properties of LiV_2 O_4
• Role of c-axis pairs in V2O3 from the band-structure point of view

Cited by in corpus (67)

• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Spin freezing transition and non-Fermi-liquid self-energy in a 3-orbital model
• Enhanced Crystal Field Splitting and Orbital Selective Coherence by Strong Correlations in V_2O_3
• Momentum-resolved spectral functions of SrVO${}_3$ calculated by LDA+DMFT
• LDA+DMFT implemented with the pseudopotential plane-wave approach
• Static vs. dynamical mean field theory of Mott antiferromagnets
• Temperature and bath size in exact diagonalization dynamical mean field theory
• Electronics with correlated oxides: SrVO${}_3$/SrTiO${}_3$ as a Mott transistor
• Asymmetric band widening by screened exchange competing with local correlations in SrVO3: new surprises on an old compound from combined GW and dynamical mean field theory GW+DMFT
• Quasiparticle evolution and pseudogap formation in V2O3: An infrared spectroscopy study
• Subband filling and Mott transition in Ca_{2-x}Sr_xRuO_4
• Orbital selective insulator-metal transition in V2O3 under external pressure
• Mott-Hubbard transition in V2O3 revisited
• Inequivalent routes across the Mott transition in V2O3 explored by X-ray absorption
• Approaching finite-temperature phase diagrams of strongly correlated materials: a case study for V2O3
• Electronic structure of nickelates: From two-dimensional heterostructures to three-dimensional bulk materials
• Coulomb Correlations in 4d and 5d Oxides from First Principles - or How Spin-Orbit Materials choose their Effective Orbital Degeneracies
• The role of non-local exchange in the electronic structure of correlated oxides
• A Novel High-Pressure Monoclinic Metallic Phase of V2O3
• Merging GW with DMFT and non-local correlations beyond
• Metal-Insulator Transition and Lattice Instability of Paramagnetic V2O3
• Effect of Crystal-Field Splitting and Inter-Band Hybridization on the Metal-Insulator Transitions of Strongly Correlated Systems
• LDA+DMFT approach to core-level spectroscopy: application to 3d transition metal compounds
• Magnetic Collapse and the Behavior of Transition Metal Oxides at High Pressure
• Metal-insulator transition and local-moment collapse in FeO under pressure
• Photoemission study of (V${}_{1-x}$M${}_x$)${}_2$O${}_3$ (M=Cr, Ti)
• Volume-wise destruction of the antiferromagnetic Mott insulating state through quantum tuning
• Multisite versus multiorbital Coulomb correlations studied within finite-temperature exact diagonalization dynamical mean-field theory
• First-principles Calculation of Atomic Forces and Structural Distortions in Strongly Correlated Materials
• A route to room temperature ferromagnetic ultrathin SrRuO${}_3$ films
• Covalent bonding and hybridization effects in the corundum-type transition-metal oxides V2O3 and Ti2O3
• Effective crystal field and Fermi surface topology: a comparison of d- and dp-orbital models
• Quantum phase transition in the two-band Hubbard model
• Strain-induced insulator-to-metal transition in LaTiO3 within DFT+DMFT
• Multi-orbital Effects in Optical Properties of Vanadium Sesquioxide
• Bandstructure meets many-body theory: The LDA+DMFT method
• Emergence of quantum critical charge and spin-state fluctuations near the pressure-induced Mott transition in MnO, FeO, CoO, and NiO
• How chromium doping affects the correlated electronic structure of V2O3
• Valence band electronic structure of V2O3: identification of V and O bands
• Sr${}_2$(Ba${}_2$)VO${}_4$ under pressure -- an orbital switch and potential $d^1$ superconductor
• Uncovering the mechanism of the impurity-selective Mott transition in paramagnetic V${}_2$O${}_3$
• Evolution of the electronic structure of a Mott system across its phase diagram: an X-ray absorption spectroscopy study of (V(1-x)Crx)2O3
• Dipole matrix element approach vs. Peierls approximation for optical conductivity
• Intertwined magnetic, structural, and electronic transitions in V${}_2$O${}_3$
• LDA+DMFT approach to ordering phenomena and the structural stability of correlated materials
• Dynamical Mean-Field Theory and Its Applications to Real Materials
• Doping-driven Mott transition in La_{1-x}Sr_xTiO_3 via simultaneous electron and hole doping of t2g subbands
• Fermi Surface of Metallic V${}_2$O${}_3$ from Angle-Resolved Photoemission: Mid-level Filling of $e_g^{\pi }$ Bands
• Detecting a preformed pair phase: The response to a pairing forcing field
• Surface effects on the Mott-Hubbard transition in archetypal V${}_2$O${}_3$
• Effects of the electron-phonon coupling near and within the insulating Mott phase
• Electronic structure of CeRu4Sn6: a density functional plus dynamical mean field theory study
• Extended regime of coexisting metallic and insulating phases in a two-orbital electronic system
• Pressure-induced spin-state transition of iron in magnesiowüstite (Fe,Mg)O
• The effect of local magnetic moments on spectral properties and resistivity near the interaction- and doping induced Mott transitions
• Realistic many-body approaches to materials with strong nonlocal correlations
• Thinking locally: reflections on Dynamical Mean-Field Theory from a high-temperature/high energy perspective
• Lattice softening effects at the Mott critical point of Cr-doped V${}_2$O${}_3$
• Zoology of spin and orbital fluctuations in ultrathin oxide films
• Finite-temperature phase diagram of (111) nickelate bilayers
• Uniform structural phase transition in V${}_2$O${}_3$ without short-range distortions of the local structure
• Photo-induced insulator-metal transition in paramagnetic (V${}_{1-x}$Cr${}_x$)${}_2$O${}_3$
• Substrate effects on V2O3 thin films
• Two Aspects of the Mott-Hubbard Transition in Cr-doped V_2O_3
• Influence of the vacuum interface on the charge distribution in V2O3 thin films
• Multi-band D-TRILEX approach to materials with strong electronic correlations
• The Mott criterion: So simple and yet so complex