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

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.