Calculated Momentum Dependence of Zhang-Rice States in Transition Metal Oxides

Abstract

Using a combination of local density functional theory and cluster exact diagonalization based dynamical mean field theory, we calculate many body electronic structures of several Mott insulating oxides including undoped high T_{c} materials. The dispersions of the lowest occupied electronic states are associated with the Zhang-Rice singlets in cuprates and with doublets, triplets, quadruplets and quintets in more general cases. Our results agree with angle resolved photoemission experiments including the decrease of the spectral weight of the Zhang--Rice band as it approaches k=0.

References in corpus (17)

• Angle-resolved photoemission spectroscopy of the cuprate superconductors
• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• The Kernel Polynomial Method
• Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach
• Antiferromagnetic and van Hove Scenarios for the Cuprates: Taking the Best of Both Worlds
• High-energy kink in high-temperature superconductors
• Angle-resolved photoemission in high Tc cuprates from theoretical viewpoints
• LDA+DMFT computation of the electronic spectrum of NiO
• Anomalous high energy dispersion in photoemission spectra from insulating cuprates
• Local correlations and hole doping in NiO: a dynamical mean field study
• "Waterfalls" in cuprates
• "Waterfalls" phenomenon in superconducting cuprates
• Momentum and excitation energy dependence of the "waterfalls" in cuprates
• Many-Body Electronic Structure of Americium metal
• High energy kink in the single particle spectra of the two-dimensional Hubbard model
• Calculations of Magnetic Exchange Interactions in Mott--Hubbard Systems
• Single hole dispersion relation for the real CuO${}_2$ plane

Cited by in corpus (32)

• Electronic Correlation and Transport Properties of Nuclear Fuel Materials
• Revisiting the valence-band and core-level photoemission spectra of NiO
• Vacancy defects induced changes in the electronic and optical properties of NiO studied by spectroscopic ellipsometry and first-principles calculations
• Systematic beyond-DFT study of binary transition metal oxides
• Characterizing the three-orbital Hubbard model with determinant quantum Monte Carlo
• Electronic entanglement in late transition metal oxides
• Calculated Exchange Interactions and Sensitivity of Ni Two-Hole Spin State to Hund's Coupling in Doped NdNiO2
• Effect of strong correlations on the high energy anomaly in hole- and electron-doped high-Tc superconductors
• Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems: Dynamical Mean-Field Theory
• Optical Weights and Waterfalls in Doped Charge Transfer Insulators: an LDA+DMFTStudy of LSCO
• Combined density-functional and dynamical cluster quantum Monte Carlo calculations for three-band Hubbard models for hole-doped cuprate superconductors
• LDA+DMFT approach to core-level spectroscopy: application to 3d transition metal compounds
• Metal-insulator transition and local-moment collapse in FeO under pressure
• Importance of d-p Coulomb interaction for high T${}_C$ cuprates and other oxides
• Multi-band non-equilibrium GW+EDMFT formalism for correlated insulators
• Unraveling the Nature of Charge Excitations in La${}_2$CuO${}_4$ with Momentum-Resolved Cu $K$-edge Resonant Inelastic X-ray Scattering
• Dynamics of photo-doped charge transfer insulators
• Doping Evolution of Oxygen K-edge X-ray Absorption Spectra in Cuprate Superconductors
• Interplay of charge-transfer and Mott-Hubbard physics approached by an efficient combination of self-interaction correction and dynamical mean-field theory
• Correlated band structure of NiO, CoO and MnO by variational cluster approximation
• Neutron scattering measurements of $dd$ and spin-orbit excitations below the Mott-Hubbard gap in CoO
• Electronic correlations at paramagnetic $(001)$ and $(110)$ NiO surfaces: Charge-transfer and Mott-Hubbard-type gaps at the surface and subsurface of $(110)$ NiO
• Influence of magnetic ordering on the spectral properties of binary transition metal oxides
• Peierls versus Holstein models for describing electron-phonon coupling in perovskites
• Minimum tracking linear response Hubbard and Hund corrected Density Functional Theory in CP2K
• Quantum Critical Point revisited by the Dynamical Mean Field Theory
• Electronic correlations and long-range magnetic ordering in NiO tuned by pressure
• Metallic nature and site-selective magnetic collapse in iron oxide Fe4O5 at the extreme conditions of Earth's deep interior
• Charge self-consistent density functional theory plus ghost rotationally-invariant slave-boson theory for correlated materials
• Phenomenological Three-Orbital Spin-Fermion Model for Cuprates
• Local correlations, non-local screening, multiplets, and band formation in NiO
• Numerical study of resonant inelastic X-ray scattering at the oxygen $K$-edge in insulating cuprates