Comparative Many-Body Study of Pr${}_4$Ni${}_3$O${}_8$ and NdNiO${}_2$

Abstract

We study the many-body electronic structure of the stoichiometric and electron-doped trilayer nickelate Pr${}_4$Ni${}_3$O${}_8$ in comparison to that of the stoichiometric and hole-doped infinite layer nickelate NdNiO${}_2$ within the framework of density functional plus dynamical mean field theory, noting that Pr${}_4$Ni${}_3$O${}_8$ has the same nominal carrier concentration as NdNiO${}_2$ doped to a level of 1/3 holes/Ni. We find that the correlated Ni-$3d$ shells of both of these low valence nickelates have similar many-body configurations with correlations dominated by the $d_{x^2-y^2}$ orbital. Additionally, when compared at the same nominal carrier concentration, the materials exhibit similar many-body electronic structures, self energies, and correlation strengths. Compared to cuprates, these materials are closer to the Mott-Hubbard regime due to their larger charge transfer energies. Moreover, doping involves the charge reservoir provided by the rare earth $5d$ electrons, as opposed to cuprates where it is realized via the oxygen $2p$ electrons.

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• Superconductivity in infinite-layer nickelates
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