Multisite versus multiorbital Coulomb correlations studied within finite-temperature exact diagonalization dynamical mean-field theory

Abstract

The influence of short-range Coulomb correlations on the Mott transition in the single-band Hubbard model at half-filling is studied within cellular dynamical mean field theory for square and triangular lattices. Finite-temperature exact diagonalization is used to investigate correlations within two-, three-, and four-site clusters. Transforming the non-local self-energy from a site basis to a molecular orbital basis, we focus on the inter-orbital charge transfer between these cluster molecular orbitals in the vicinity of the Mott transition. In all cases studied, the charge transfer is found to be small, indicating weak Coulomb induced orbital polarization despite sizable level splitting between orbitals. These results demonstrate that all cluster molecular orbitals take part in the Mott transition and that the insulating gap opens simultaneously across the entire Fermi surface. Thus, at half-filling we do not find orbital-selective Mott transitions, nor a combination of band filling and Mott transition in different orbitals. Nevertheless, the approach towards the transition differs greatly between cluster orbitals, giving rise to a pronounced momentum variation along the Fermi surface, in agreement with previous works. The near absence of Coulomb induced orbital polarization in these clusters differs qualitatively from single-site multi-orbital studies of several transition metal oxides, where the Mott phase exhibits nearly complete orbital polarization as a result of a correlation driven enhancement of the crystal field splitting. The strong single-particle coupling among cluster orbitals in the single-band case is identified as the source of this difference.

12 pages, 10 figures

References in corpus (49)

• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Quantum Cluster Theories
• Cellular Dynamical Mean Field Approach to Strongly Correlated Systems
• Nonlocal Dynamical Correlations of Strongly Interacting Electron Systems
• Mott transition and suppression of orbital fluctuations in orthorhombic 3$d^1$ perovskites
• The spectral weight of the Hubbard model through cluster perturbation theory
• Antiferromagnetism and d-wave superconductivity in cuprates: a uster DMFT study
• Variational cluster approach to correlated electron systems in low dimensions
• Orbital-selective Mott transitions in the degenerate Hubbard model
• Pseudogap induced by short-range spin correlations in a doped Mott insulator
• Competition between Antiferromagnetism and Superconductivity in High $T_c$ Cuprates
• Hot Spots and Pseudogaps for Hole- and Electron-Doped High-Temperature Superconductors
• Strongly Correlated Superconductivity: a plaquette Dynamical mean field theory study
• Quasiparticle Dispersion of the 2D Hubbard Model: From an Insulator to a Metal
• Dynamical Breakup of the Fermi Surface in a doped Mott Insulator
• Cluster Dynamical Mean Field analysis of the Mott transition
• Enhanced Crystal Field Splitting and Orbital Selective Coherence by Strong Correlations in V_2O_3
• The Hubbard model on the triangular lattice: Spiral order and spin liquid
• Electronic Structure of Paramagnetic V_2O_3: Strongly Correlated Metallic and Mott Insulating Phase
• Solving Dynamical Mean-Field Theory at very low temperature using Lanczos Exact Diagonalization
• Competition between d-wave superconductivity and antiferromagnetism in the 2D Hubbard model
• Absence of a Slater Transition in The Two-Dimensional Hubbard Model
• Sum-rules and bath-parametrization for quantum cluster theories
• Orbital fluctuations in the different phases of LaVO3 and YVO3
• Orbital Dependent Phase Control in Ca2-xSrxRuO4
• Finite temperature Mott transition in Hubbard model on anisotropic triangular lattice
• Novel Mott Transitions in Non-Isotropic Two-Band Hubbard Model
• Pseudogap and Mott Transition Studied by Cellular Dynamical Mean Field Theory
• Cluster Dynamical Mean-Field Theory of the density-driven Mott transition in the one-dimensional Hubbard model
• Subband filling and Mott transition in Ca_{2-x}Sr_xRuO_4
• ARPES Spectra of the Hubbard model
• Single Mott Transition in Multi-Orbital Hubbard Model
• Quasiparticle dispersion of the t-J and Hubbard models
• The Mott insulator LaTiO_3 in heterostructures with SrTiO_3 is metallic
• Exact Diagonalization Dynamical Mean Field Theory for Multi-Band Materials: Effect of Coulomb correlations on the Fermi surface of Na_0.3CoO_2
• Mott Transitions in the 2D Half-Filled Hubbard Model: Correlator Projection Method with Projective Dynamical Mean-Field Approximation
• Importance of interorbital charge transfers for the metal-to-insulator transition of BaVS${}_3$
• Quantum phase transition in the two-band Hubbard model
• Comment on "Absence of a Slater Transition in the Two-Dimensional Hubbard Model"
• Non-local correlations in metals close to a charge order insulator transition
• Electronic Properties of the Hubbard Model on a Frustrated Triangular Lattice
• Strong Correlations in a nutshell
• Spectral functions in itinerant electron systems with geometrical frustration
• Mott transitions in the multi-orbital systems
• Phase diagram of orbital-selective Mott transitions at finite temperatures
• Effects of interorbital hopping on orbital fluctuations and metal-insulator transitions: Extended linearized dynamical mean-field theory
• Non-Fermi-liquid phases in the two-band Hubbard model: Finite-temperature exact diagonalization study of Hund's rule coupling
• Doping-driven Mott transition in La_{1-x}Sr_xTiO_3 via simultaneous electron and hole doping of t2g subbands
• Coulomb correlations do not fill the e'_g hole pockets in Na_{0.3}CoO_2

Cited by in corpus (36)

• Continuous-time Monte Carlo methods for quantum impurity models
• Superconductivity and the Pseudogap in the two-dimensional Hubbard model
• Truncated Configuration Interaction expansions as solvers for correlated quantum impurity models and dynamical mean field theory
• Fermi-liquid, non-Fermi-liquid, and Mott phases in iron pnictides and cuprates
• Momentum-sector-selective metal-insulator transition in the eight-site dynamical mean-field approximation to the Hubbard model in two dimensions
• Temperature and bath size in exact diagonalization dynamical mean field theory
• Evidence for hidden fermion that triggers high-temperature superconductivity in cuprates
• Chiral triplet superconductivity on the graphene lattice
• Dynamical electronic nematicity from Mott physics
• Coupled-cluster impurity solvers for dynamical mean-field theory
• Spatial Correlations and the Insulating Phase of the High-$T_c$ Cuprates: Insights from a Configuration-Interaction-Based Solver for Dynamical Mean Field Theory
• Mott transition in two-dimensional frustrated compounds
• Spectral properties of the three-dimensional Hubbard model
• Quasiparticle Properties of the Superconducting State of the Two Dimensional Hubbard Model
• Correlated Dirac Fermions on the Honeycomb Lattice studied within Cluster Dynamical Mean Field Theory
• Pseudogap and singlet formation in cuprate and organic superconductors
• Quantum critical behavior of electrons at the edge of charge order
• Hidden-Fermion Representation of Self-energy in Pseudogap and Superconducting States of Two-Dimensional Hubbard Model
• Real-space cluster dynamical mean-field theory: Center focused extrapolation on the one- and two particle level
• Doping phase diagram of a Hubbard model for twisted bilayer cuprates
• Geometrical frustration effects on charge-driven quantum phase transitions
• Superconducting and Pseudogap effects on the interplane conductivity and Raman scattering cross section in the two dimensional Hubbard Model
• Mott transition and pseudogap of the square-lattice Hubbard model: results from center-focused cellular dynamical mean-field theory
• Parity-mixing superconducting phase in the Rashba-Hubbard model and its topological properties from dynamical mean field theory
• Accessing thermodynamics from dynamical cluster-embedding approaches
• Spin texture in a bilayer high-temperature cuprate superconductor
• Frustration effects at finite temperature in the half filled Hubbard model
• Quantum Criticality in the 122 Iron Pnictide Superconductors Emerging from Orbital-Selective Mottness
• Direct observation of fragile Mott insulators on plaquette Hubbard lattices
• Maximum entropy analytic continuation of anomalous self-energies
• Quantum Critical Phase and Lifshitz Transition in an Extended Periodic Anderson Model
• Three-dimensional bond-order instability in infinite-layer nickelates due to nonlocal quantum interference
• Proximity effect in a heterostructure of a high $T_c$ superconductor with a topological insulator from Dynamical mean field theory
• $d$-wave superconductivity in coupled ladders
• Bath parameterization in multi-band cluster Dynamical Mean-Field Theory
• Loop currents in ladder cuprates: A dynamical mean field theory study