Inversion symmetry breaking in bilayer multi-orbital Hubbard model with impurity approximation
Abstract
We investigated the Cu/Ni-O bilayer multi-orbital Hubbard model with Cu/Ni impurity approximation embedded in the O lattice by incorporating the 3d multiplet structure coupled to a full O-2p band. For this simplified model of describing the local electronic structure of hole doped homo-bilayer Cu(Ni)O-Cu(Ni)O and hetero-bilayer CuO-NiO, we demonstrate that the homo-bilayer system hosts rich phase diagram with inversion symmetry breaking between two layers at strong enough interlayer hybridization, especially the coexistence of two-hole singlet and triplet states in opposite layers. Besides, we show that the interlayer hybridization in hetero-bilayer systems destabilizes the Zhang-Rice singlets or 3d triplets within each layer via charge transfer between layers. The relevance of these electronic redistribution to the bilayer or interface systems of cuprates and/or nickelates are discussed.
Cite
@article{arxiv.2305.08603,
title = {Inversion symmetry breaking in bilayer multi-orbital Hubbard model with impurity approximation},
author = {Chenye Qin and Mi Jiang},
journal= {arXiv preprint arXiv:2305.08603},
year = {2023}
}
Comments
11 pages, 8 figures