Interplay between Hubbard interaction and charge transfer energy in three-orbital Emery model

We use the numerically unbiased determinant quantum Monte Carlo (DQMC) method to systematically investigate the three-orbital Emery model in the normal state in a wide range of local interactions, charge transfer energy, and doping levels. We focus on the influence of the onsite Hubbard Udd and charge transfer energy scale εₚ on the electronic properties via the orbital occupancies, local moments, spin correlations, and spectral properties. Rich features of the orbital-resolved local and momentum-dependent spectra are revealed to associate with the possible Zhang-Rice singlet (ZRS) breakdown reflected by the peak splitting near the Fermi level in the heavily overdoped regime. Moreover, the pseudogap features at small charge transfer energy scale (relevant to cuprates) are shown to diminish at larger εₚ, which implies the weakening or absence of the pseudogap in the infinite-layer nickelates. Besides, an optimal value of εₚ is identified for maximizing the antiferromagnetic (AFM) spin correlations. Our large-scale simulations provide new insights on the well-established Emery model, particularly in the regime of heavily overdoped and/or large charge transfer energy scale.