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 (36)

• Maximally-localized generalized Wannier functions for composite energy bands
• Dynamical singlets and correlation-assisted Peierls transition in VO2
• Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach
• Continuous Time Quantum Monte Carlo method for fermions
• Muffin Tin Orbitals of Arbitrary Order
• Mott transition and suppression of orbital fluctuations in orthorhombic 3$d^1$ perovskites
• Full orbital calculation scheme for materials with strongly correlated electrons
• Optical Conductivity in Mott-Hubbard Systems
• Mott-Hubbard Metal-Insulator Transition in Paramagnetic V_2O_3: a LDA+DMFT(QMC) Study
• A New Iterative Perturbation Scheme for Lattice Models with Arbitrary Filling
• Mutual Experimental and Theoretical Validation of Bulk Photoemission Spectra of Sr1-xCaxVO3
• How chemistry controls electron localization in 3d1 perovskites: A Wannier-function study
• Dynamical mean-field theory using Wannier functions: a flexible route to electronic structure calculations of strongly correlated materials
• Prominent quasi-particle peak in the photoemission spectrum of the metallic phase of V_2O_3
• Interplay of Mott Transition and Ferromagnetism in the Orbitally Degenerate Hubbard Model
• Momentum-resolved spectral functions of SrVO${}_3$ calculated by LDA+DMFT
• Electronic Structure of Paramagnetic V_2O_3: Strongly Correlated Metallic and Mott Insulating Phase
• Multiple scattering formalism for correlated systems: A KKR+DMFT approach
• Orbital occupation, local spin and exchange interactions in V2O3
• Magnetic and Dynamic Properties of the Hubbard Model in Infinite Dimensions
• Wang-Landau sampling for quantum systems: algorithms to overcome tunneling problems and calculate the free energy
• LDA++ approach to electronic structure of magnets: correlation effects in iron
• Continuous Time Quantum Monte Carlo Method for Fermions: Beyond Auxiliary Field Framework
• Non-local Coulomb interactions and metal-insulator transition in Ti${}_2$O${}_3$: a cluster LDA+DMFT approach
• Pressure-induced metal-insulator transition in LaMnO3 is not of Mott-Hubbard type
• Orbitally Degenerate Spin-1 Model for Insulating V2O3
• Orbital selective insulator-metal transition in V2O3 under external pressure
• Orbital Switching and the First-Order Insulator-Metal Transition in Paramagnetic V_2O_3
• Ab initio electronic structure calculation of correlated systems: EMTO-DMFT approach
• Optical conductivity of the infinite-dimensional Hubbard model
• Spin-1 effective Hamiltonian with three degenerate orbitals: An application to the case of V${}_2$O${}_3$
• Covalent bonding and hybridization effects in the corundum-type transition-metal oxides V2O3 and Ti2O3
• Filling of the Mott-Hubbard gap in the high temperature photoemission spectrum of (V_0.972Cr_0.028)_2O_3
• Role of c-axis pairs in V2O3 from the band-structure point of view
• Correlation effects on the electronic structure of TiOCl: a NMTO+DMFT study
• Dynamical Mean-Field Theory and Its Applications to Real Materials

Cited by in corpus (91)

• Continuous-time Monte Carlo methods for quantum impurity models
• Strong electronic correlations from Hund's coupling
• Electrodynamics of the vanadium oxides VO2 and V2O3
• Turning a nickelate Fermi surface into a cuprate-like one through heterostructuring
• High-resolution photoemission on Sr2RuO4 reveals correlation-enhanced effective spin-orbit coupling and dominantly local self-energies
• A Microscopic View on the Mott transition in Chromium-doped V2O3
• Divergent Precursors of the Mott-Hubbard Transition at the Two-Particle Level
• Coulomb-Enhanced Spin-Orbit Splitting: The Missing Piece in the Sr2RhO4 Puzzle
• Optical properties of correlated materials -- Generalized Peierls approach and its application to VO2
• LDA+DMFT implemented with the pseudopotential plane-wave approach
• 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
• Thermoelectricity in correlated narrow-gap semiconductors
• Mott-Hubbard transition in V2O3 revisited
• Field-driven Mott gap collapse and resistive switch in correlated insulators
• 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
• Ultrafast evolution and transient phases of the prototype out-of-equilibrium Mott-Hubbard material V2O3
• The role of non-local exchange in the electronic structure of correlated oxides
• Signatures of Mottness and Hundness in archetypal correlated metals
• Merging GW with DMFT and non-local correlations beyond
• A Novel High-Pressure Monoclinic Metallic Phase of V2O3
• 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
• Surface dead layer for quasiparticles near a Mott transition
• LDA+DMFT approach to core-level spectroscopy: application to 3d transition metal compounds
• Importance of d-p Coulomb interaction for high T${}_C$ cuprates and other oxides
• Multisite versus multiorbital Coulomb correlations studied within finite-temperature exact diagonalization dynamical mean-field theory
• Electronic excitations in the edge-shared relativistic Mott insulator: Na${}_2$IrO${}_3$
• Shining light on transition metal oxides: unveiling the hidden Fermi Liquid
• A route to room temperature ferromagnetic ultrathin SrRuO${}_3$ films
• GW approximation with LSDA+U method and applications to NiO, MnO, and V${}_2$O${}_3$
• Strong Correlation Effects on Topological Quantum Phase Transitions in Three Dimensions
• Electronic structure of the two-dimensional Heisenberg antiferromagnet VOCl: a multi-orbital Mott insulator
• Effective crystal field and Fermi surface topology: a comparison of d- and dp-orbital models
• Quantum phase transition in the two-band Hubbard model
• Preformed Excitons, Orbital Selectivity, and Charge-Density-Wave Order in 1T-TiSe_2
• Low-temperature magnetic ordering and structural distortions in Vanadium Sesquioxide (V${}_2$O${}_3$)
• Early-stage dynamics of metallic droplets embedded in the nanotextured Mott insulating phase of V${}_2$O${}_3$
• Multi-orbital Effects in Optical Properties of Vanadium Sesquioxide
• Optical Properties of Correlated Materials -- or Why Intelligent Windows may look Dirty
• Selective insulators and anomalous responses in correlated fermions with synthetic extra dimensions
• Valence band electronic structure of V2O3: identification of V and O bands
• How chromium doping affects the correlated electronic structure of V2O3
• Low-energy effective Hamiltonians for correlated electron systems beyond density functional theory
• Optical properties of V2O3 in its whole phase diagram
• Uncovering the mechanism of the impurity-selective Mott transition in paramagnetic V${}_2$O${}_3$
• Orbital dynamics during an ultrafast insulator to metal transition
• 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
• Finite-temperature Gutzwiller approximation and the phase diagram of a toy-model for V2O3
• LDA+DMFT approach to ordering phenomena and the structural stability of correlated materials
• Nanoscale self-organisation and metastable non-thermal metallicity in Mott insulators
• Doping-driven Mott transition in La_{1-x}Sr_xTiO_3 via simultaneous electron and hole doping of t2g subbands
• ARPES study of orbital characters, symmetry breakings and pseudogaps in doped and pure Sr2IrO4
• Fermi Surface of Metallic V${}_2$O${}_3$ from Angle-Resolved Photoemission: Mid-level Filling of $e_g^{\pi }$ Bands
• Surface effects on the Mott-Hubbard transition in archetypal V${}_2$O${}_3$
• Magnetic ground state of SrRuO${}_3$ thin film and applicability of standard first-principles approximations to metallic magnetism
• Extracting Kondo temperature of strongly-correlated systems from the inverse local magnetic susceptibility
• Imaging the itinerant-to-localized transmutation of electrons across the metal-to-insulator transition in V${}_2$O${}_3$
• Extended regime of coexisting metallic and insulating phases in a two-orbital electronic system
• Evidence for strong Coulomb correlations in metallic phase of vanadium dioxide
• Disentangling structural and electronic properties in V${}_2$O${}_3$ thin films: a genuine non-symmetry breaking Mott transition
• Atomic and itinerant effects at the transition metal x-ray absorption K-pre-edge exemplified in the case of V${}_2$O${}_3$
• The effect of local magnetic moments on spectral properties and resistivity near the interaction- and doping induced Mott transitions
• Nature of the Doping-Driven Metal-Insulator Transition in Correlated Electron Systems with strong Hund's Exchange Coupling
• Lattice softening effects at the Mott critical point of Cr-doped V${}_2$O${}_3$
• Fluctuating local field approach to free energy of 1D molecules with strong collective electronic correlations
• Sign-Free Determinant Quantum Monte Carlo Study of Excitonic Density Orders in a Two-Orbital Hubbard-Kanamori Model
• 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
• Zoology of spin and orbital fluctuations in ultrathin oxide films
• Effects of paramagnetic fluctuations on the thermochemistry of MnO (100) surfaces in the oxygen evolution reaction
• Entropy and specific heat of the infinite-dimensional three-orbital Hubbard model
• Substrate effects on V2O3 thin films
• Correlation-driven Lifshitz transition and orbital order in a two-band Hubbard model
• 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
• Ultrafast orbital manipulation and Mott physics in multi-band correlated materials
• Variational study of the antiferromagnetic insulating phase of V2O3 based on Nth order Muffin-Tin-Orbitals
• Novel approaches to spectral properties of correlated electron materials: From generalized Kohn-Sham theory to screened exchange dynamical mean field theory
• Weak electronic correlations in the cobalt oxychalcogenide superconductor Na2CoSe2O
• Intershell Interactions in Correlated Materials: A Slave Rotor Approach
• Optical imaging of strain-mediated phase coexistence during electrothermal switching in a Mott insulator
• Metal to insulator transition at the surface of $V_2{O}_3$ thin films: an in-situ view
• Multi-band D-TRILEX approach to materials with strong electronic correlations
• Confinement-Induced Isosymmetric Metal-Insulator Transition in Ultrathin Epitaxial V2O3 Films
• Interplay of electronic correlations and chemical bonding in FeN${}_2$ under pressure