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

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

Bariloche

Simposio; XXIII Latin American Symposium on Solid State Physics; 2018

Centro Atómico Bariloche e Instituto Balseiro

Tetragonal CuO (T-CuO) has been recently proposed as a compound whose study can give an end tothe long debate about the proper microscopic model for cuprates [1]. In this work, we rigorously derive an effective one-band generalized t-J model, based on orthogonalized Zhang-Rice singlets, for T-CuO, and we estimate its parameters from previous ab initio calculations. By means of the self-consistent Born approximation,we evaluate 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 experiments [2]. We also reproduce multiband results. We conclude that a generalized t-J model remains the minimal Hamiltonian for a correct description of single-hole dynamics in cuprates, being spin fluctuations the essential physical ingredient.1 C. P. J. Adolphs, S. Moser, G. A. Sawatzky et. al, Phys.Rev. Lett 116, 087002 (2016).2 S. Moser, L. Moreschini, H.-Y. Yang et. al., Phys. Rev.Lett 113, 187001 (2014).