Generalized one-band model based on Zhang-Rice singlets for Tetragonal CuO

Abstract

Tetragonal CuO (T-CuO) has attracted attention because of its structure similar to that of the cuprates. It has been recently proposed as a compound whose study can give an end to the long debate about the proper microscopic modeling for cuprates. In this work, we rigorously derive an effective one-band generalized $t-J$ model for T-CuO, based on orthogonalized Zhang-Rice singlets, and make an estimative calculation of its parameters, based on previous \textit{ab initio} calculations. By means of the self-consistent Born approximation, we then evaluate the spectral function and the quasiparticle dispersion for a single hole doped in antiferromagnetically ordered half-filled T-CuO. Our predictions show very good agreement with angle-resolved photoemission spectra and with theoretical multiband results. We conclude that a generalized $t-J$ model remains the minimal Hamiltonian for a correct description of single-hole dynamics in cuprates.

5 pages, 4 figures. Supplemental Material. To be published in Physical Review Letters

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Cited by in corpus (8)

• Density-matrix-renormalization-group-based downfolding of the three-band Hubbard model: the importance of density-assisted hopping
• Comment on "Relevance of Cu-3d multiplet structure in models of high Tc cuprates''
• Magnetic order of tetragonal CuO ultra-thin films
• 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
• Calculation of the four-spin cyclic exchange in cuprates
• The fate of pairing and spin-charge separation in the presence of long-range antiferromagnetism
• Formation of CuO${}_2$ sublattices by suppression of interlattice correlations in tetragonal CuO