Magnetic orders in the hole doped three-band Hubbard model: spin spirals, nematicity, and ferromagnetic domain walls

TL;DR

This study explores the complex magnetic and charge orders in the three-band Hubbard model relevant to cuprates, revealing diverse phases such as spin spirals, nematicity, and ferromagnetic domain walls through advanced Hartree-Fock calculations.

Contribution

It provides a detailed phase diagram of the ground states in the doped three-band Hubbard model, highlighting the emergence of various magnetic orders with improved computational methods.

Findings

Identification of ferromagnetic domain walls in an antiferromagnetic background

Discovery of spin spiral and nematic phases in the model

Sensitivity of ground states to computational details

Abstract

The Copper-Oxygen planes in cuprates have been at the center of the search for a theory of high-temperature superconductivity. We conduct an extensive study of the ground state of the three-band Hubbard (Emery) model in the underdoped regime. We focus on the magnetic and charge orders, and present results from generalized Hartree-Fock (GHF) calculations. The ground-state properties at the thermodynamic limit are challenging to pin down because of sensitivity to computational details including the shapes and sizes of the supercells. We employ large-scale computations with various technical improvements to determine the orders within GHF. The ground state exhibits a rich phase diagram with hole doping as the charge transfer energy is varied, including ferromagnetic domain walls embedded in an antiferromagnetic background, spin spirals, and nematic order.