Relevance of Cu-3d multiplet structure in models of high Tc cuprates

Abstract

We revisit the problem of the spectra of two holes in a CuO${}_2$ layer, modeled as a Cu-d${}^8$ impurity with full multiplet structure coupled to a full O-2p band as an approximation to the local electronic structure of a hole doped cuprate. Unlike previous studies that treated the O band as a featureless bath, we describe it with a realistic tight binding model. While our results are in qualitative agreement with previous work, we find considerable quantitative changes when using the proper O-2p band structure. We also find (i) that only the ligand O-2p orbitals play an essential role, within this impurity model; (ii) that the three-orbital Emery model provides an accurate description for the subspace with ${}^1{A}_1$ symmetry, which includes the ground-state in the relevant region of the phase diagram; (iii) that this ground-state has only $\sim 50\%$ overlap with a Zhang-Rice singlet; (iv) that there are other low-energy states, in subspaces with different symmetries, that are absent from the three-orbital Emery model and its one-band descendants. These states play an important role in describing the elementary excitations of doped cuprates.

References in corpus (10)

• Superconductivity in a unique type of copper oxide
• Origin of the material dependence of $T_c$ in the single-layered cuprates
• High-spin polaron in lightly doped CuO${}_2$ planes
• The dynamics of a doped hole in cuprates is not controlled by spin fluctuations
• Direct Observation of Orbital Hybridisation in a Cuprate Superconductor
• Differences in the quasiparticle dynamics for one-band and three-band cuprate models
• Non-Zhang-Rice singlet character of the first ionization state of T-CuO
• Universal waterfalls-like feature in the spectral function of high temperature superconductors
• Unravelling local spin polarization of Zhang-Rice singlet in lightly hole-doped cuprates using high-energy optical conductivity
• Quasiparticle photoemission intensity in doped two-dimensional quantum antiferromagnets

Cited by in corpus (13)

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• Evolution of plasmon excitations across the phase diagram of the cuprate superconductor La${}_{2-x}$Sr${}_x$CuO${}_4$
• Peierls versus Holstein models for describing electron-phonon coupling in perovskites
• Interplay between Zhang-Rice singlets and high-spin states in a model for doped NiO${}_2$ planes
• Stabilization of singlet hole-doped state in infinite-layer nickelate superconductors
• Comment on "Relevance of Cu-3d multiplet structure in models of high Tc cuprates''
• Intertwined charge and spin instability of La${}_3$Ni${}_2$O${}_7$
• Effective one-band models for the 1D cuprate Ba${}_{2-x}$Sr${}_x$CuO${}_{3+\delta }$
• Magnon-assisted dynamics of a hole doped in a cuprate superconductor
• Inversion symmetry breaking in bilayer multi-orbital Hubbard model with impurity approximation
• Formation of CuO${}_2$ sublattices by suppression of interlattice correlations in tetragonal CuO
• Synthesis of Murunskite Single Crystals: A Bridge Between Cuprates and Pnictides