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 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 model remains the minimal Hamiltonian for a correct description of single-hole dynamics in cuprates.
Cite
@article{arxiv.1804.02048,
title = {Generalized one-band model based on Zhang-Rice singlets for Tetragonal CuO},
author = {I. J. Hamad and L. O. Manuel and A. A. Aligia},
journal= {arXiv preprint arXiv:1804.02048},
year = {2018}
}
Comments
5 pages, 4 figures. Supplemental Material. To be published in Physical Review Letters