Generalized One-Band Model Based on Zhang-Rice Singlets for Tetragonal CuO

HAMAD, I. J.; MANUEL, L. O.; ALIGIA, A. A.

PHYSICAL REVIEW LETTERS

AMER PHYSICAL SOC

Lugar: New York; Año: 2018 vol. 120

0031-9007

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 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.