Closing in on possible scenarios for infinite-layer nickelates: comparison of dynamical mean-field theory with angular-resolved photoemission spectroscopy

Abstract

Conflicting theoretical scenarios for infinite-layer nickelate superconductors have been hotly debated, particularly regarding whether {only} a single Ni-3$d_{x^2-y^2}$ band is relevant at low energies besides electron pockets or whether multi-orbital physics including Ni-3$d_{z^2}$ is instead essential. The first scenario has emerged from density-functional theory plus dynamical mean-field theory (DFT+DMFT) calculations. Comparing the previous DFT+DMFT spectra to recent angular-resolved photoemission spectroscopy (ARPES) experiments, we find excellent agreement for both the Fermi surface and the strongly renormalized quasi-particle bands, supporting the first scenario. Our key findings further suggest that the "waterfalls" observed in ARPES might emerge from the quasi-particle--to--Hubbard-band crossover, and that additional spectral weight close to the $A$-pocket {likely} originates from the Ni-3$d_{xy}$ orbital.

8 pages, 4 figures

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Cited by in corpus (4)

• Electronic Structure of Superconducting Infinite-Layer Lanthanum Nickelates
• Observation of Electride-like $s$ States Coexisting with Correlated $d$ Electrons in NdNiO${}_2$
• Superconducting phase diagram of finite-layer nickelates Nd${}_{n+1}$Ni${}_n$O${}_{2n+2}$
• Emergence and tunability of Fermi-pocket and electronic instabilities in layered Nickelates