On the nature of valence charge and spin excitations via multi-orbital Hubbard models for infinite-layer nickelates

TL;DR

This paper reviews multi-orbital Hubbard models to understand valence charge and spin excitations in infinite-layer nickelates, highlighting the importance of a two-band model for low-energy properties and experimental agreement.

Contribution

It demonstrates that a two-band Hubbard model effectively captures the valence charge and spin excitations in infinite-layer nickelates, challenging the simple $d^9$ configuration assumption.

Findings

Valence ground state incompatible with a $d^9$ configuration.

Doped nickelates form low-spin $d^8$ Ni states.

Two-band model describes experimental charge and spin excitations.

Abstract

Building upon the recent progress on the intriguing underlying physics for the newly discovered infinite-layer nickelates, in this article we review an examination of valence charge and spin excitations via multi-orbital Hubbard models as way to determine the fundamental building blocks for Hamiltonians that can describe the low energy properties of infinite-layer nickelates. We summarize key results from density-functional approaches, and apply them to the study of x-ray absorption to determine the valence ground states of infinite-layer nickelates in their parent form, and show that a fundamental $d^9$ configuration as in the cuprates is incompatible with a self-doped ground state having holes in both $d_{x^2-y^2}$ and a rare-earth-derived axial orbital. When doped, we determine that the rare-earth-derived orbitals empty and additional holes form low spin $(S=0)$ $d^8$ Ni states, which can be well-described as a doped single-band Hubbard model. Using exact diagonalization for a 2-orbital model involving Ni and rare earth orbitals, we find clear magnons at 1/2 filling that persist when doped, albeit with larger damping, and with a dependence on the precise orbital energy separation between the Ni- and rare-earth-derived orbitals. Taken together, a full two-band model for infinite-layer nickelates can well describe the valence charge and spin excitations observed experimentally.