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 (8)

• The Kernel Polynomial Method
• High-energy kink in high-temperature superconductors
• LDA+DMFT computation of the electronic spectrum of NiO
• Anomalous high energy dispersion in photoemission spectra from insulating cuprates
• "Waterfalls" phenomenon in superconducting cuprates
• "Waterfalls" in cuprates
• High energy kink in the single particle spectra of the two-dimensional Hubbard model
• Calculations of Magnetic Exchange Interactions in Mott--Hubbard Systems

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• Combined density-functional and dynamical cluster quantum Monte Carlo calculations for three-band Hubbard models for hole-doped cuprate superconductors
• Unraveling the Nature of Charge Excitations in La${}_2$CuO${}_4$ with Momentum-Resolved Cu $K$-edge Resonant Inelastic X-ray Scattering
• Correlated band structure of NiO, CoO and MnO by variational cluster approximation
• Electronic correlations at paramagnetic $(001)$ and $(110)$ NiO surfaces: Charge-transfer and Mott-Hubbard-type gaps at the surface and subsurface of $(110)$ NiO
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