Anisotropic multi-orbital Hubbard model simulated with impurity approximation

Abstract

Motivated by the recent experimental findings on the orbital ordering of cuprate SC, we have investigated the multi-orbital Hubbard model in the framework of Cu impurity approximation embedded in the O lattice by incorporating the 3d$^{8}$ multiplet structure coupled to a full O-2p band.Our systematic investigation on the impact of anisotropy of various parameters reveal rich phenomena in terms of the ground state (GS) weight asymmetry between $\hat{x}$ and $\hat{y}$ directions.The numerical evidence demonstrate that the GS weight of Zhang-Rice singlet (ZRS) can be affected by the asymmetry of these parameters to distinct extent. Although the experimentally motivated asymmetric charge transfer energy only induces tiny weight difference, the asymmetric $d$-$p$ hybridization can result in considerable change of the weight. Besides, the nearest-neighbor $V_{pd}$ has much stronger impact than the local $U_{pp}$, which stems from the nature of ZRS consisting of nearest-neighbor two holes. Our systematic exploration provide valuable knowledge on the role of the artificial symmetry breaking on the two-hole GS nature and serves as the starting point of more sophisticated many-body simulations to uncover more interesting physics of multi-orbital Hubbard model within the symmetry breaking setup.