Correlation Strength, Gaps and Particle-Hole Asymmetry in High-Tc Cuprates: a Dynamical Mean Field Study of the Three-Band Copper-Oxide Model

TL;DR

This study uses dynamical mean field theory to analyze the three-band model of high-Tc cuprates, revealing insights into correlation effects, spectral properties, and the phase diagram relevant to superconductivity.

Contribution

It provides a comprehensive DMFT analysis of the three-band copper-oxide model, including spectral functions, optical conductivity, and the effects of doping and antiferromagnetism, with comparison to simplified models.

Findings

Results are consistent with experimental data for energies below 4 eV.

Cuprates are positioned in the intermediate correlation regime.

Parameters on the insulating side produce gaps and conductivities inconsistent with experiments.

Abstract

The three-band model relevant to high temperature copper-oxide superconductors is solved using single-site dynamical mean field theory and a tight-binding parametrization of the copper and oxygen bands. For a band filling of one hole per unit cell the metal/charge-transfer-insulator phase diagram is determined. The electron spectral function, optical conductivity and quasiparticle mass enhancement are computed as functions of electron and hole doping for parameters such that the corresponding to the paramagnetic metal and charge-transfer insulator sides of the one hole per cell phase diagram. The optical conductivity is computed using the Peierls phase approximation for the optical matrix elements. The calculation includes the physics of "Zhang-Rice singlets". The effects of antiferromagnetism on the magnitude of the gap and the relation between correlation strength and doping-induced changes in state density are determined. Three band and one band models are compared. The two models are found to yield quantitatively consistent results for all energies less than about 4eV, including energies in the vicinity of the charge-transfer gap. Parameters on the insulating side of the metal/charge-transfer insulator phase boundary lead to gaps which are too large and near-gap conductivities which are too small relative to data. The results place the cuprates clearly in the intermediate correlation regime, on the paramagnetic metal side of the metal/charge-transfer insulator phase boundary.