Observation of Electride-like $s$ States Coexisting with Correlated $d$ Electrons in NdNiO$_2$

TL;DR

This study uses ARPES to reveal that interstitial s states, rather than rare-earth orbitals, form electron pockets in NdNiO$_2$, providing new insights into its electronic structure and superconductivity.

Contribution

It identifies electride-like interstitial s states as key components of the Fermi surface in NdNiO$_2$, clarifying their role in the material's electronic properties.

Findings

Electron pockets mainly from interstitial s states

Rare-earth orbitals contribute negligibly near Fermi level

Interlayer s states form quantum well states

Abstract

Despite exhibiting a similar $d_{x^2-y^2}$ band character to cuprates, infinite-layer nickelates host additional electron pockets that distinguish them from single-band cuprates. The elusive orbital origin of these electron pockets has led to competing theoretical scenarios. Here, using polarization-dependent and resonant angle-resolved photoemission spectroscopy (ARPES), we determine the orbital character of the Fermi surfaces in NdNiO$_2$. Our data reveal that the electron-like pocket arises predominantly from interstitial $s$ states, with negligible contributions from rare-earth 5$d$ and 4$f$ orbitals near the Fermi level. The observation of well-defined quantum well states indicates a uniform distribution of these interstitial electrons throughout the film thickness. By comparing with electronic structure of LaNiO$_2$, we find that the rare-earth element modulates the Ni-derived bands and hopping integrals through a chemical pressure effect. These findings clarify the role of rare-earth elements in shaping the low-energy electronic structure and establish the presence of electride-like interstitial $s$ states in a correlated oxide system, where electrons occupy lattice voids rather than atomic orbitals. The electride-like character offer new insight into the self-doping and superconductivity in infinite-layer nickelates.