Correlated electronic structure of a quintuple-layer nickelate

TL;DR

This study compares the electronic structures of two superconducting nickelates, revealing that the quintuple-layer variant exhibits more two-dimensionality and cuprate-like properties than the infinite-layer form, despite similar correlations.

Contribution

It provides the first detailed DFT+DMFT comparison between the quintuple-layer and infinite-layer nickelates, highlighting their electronic similarities and differences.

Findings

Quintuple-layer nickelate has more two-dimensional electronic structure.

Both materials exhibit similar many-body correlation effects.

Quintuple-layer nickelate is more cuprate-like without doping.

Abstract

We present a comparative density-functional theory plus dynamical mean-field theory (DFT+DMFT) study of the two known superconducting members of the rare-earth (R) layered nickelate family: hole-doped RNiO$_{2}$ ($n=\infty$) and R$_{6}$Ni$_{5}$O$_{12}$ ($n=5$). At the same nominal carrier concentration, these two materials exhibit nearly identical electronic structures and many-body correlations effects: mass enhancements, self-energies, and occupations. However, the fermiology of the quintuple-layer nickelate is more two-dimensional-like than its infinite-layer counterpart making this new superconducting quintuple-layer nickelate more cuprate-like without the need for chemical doping.