Comparative many-body study of Pr4Ni3O8 and NdNiO2

Karp, Jonathan; Hampel, Alexander; Zingl, Manuel; Botana, Antia S.; Park, Hyowon; Norman, Michael R.; Millis, Andrew J.

doi:10.1103/physrevb.102.245130

Title: Comparative many-body study of Pr₄Ni₃O₈ and NdNiO₂

Journal Article · Mon Dec 21 00:00:00 EST 2020 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.102.245130· OSTI ID:1763989

^[1];

^[2]; Zingl, Manuel ^[2]; Botana, Antia S. ^[3]; Park, Hyowon ^[4]; Norman, Michael R. ^[5]; Millis, Andrew J. ^[6]

Columbia Univ., New York, NY (United States)
Flatiron Institute, New York, NY (United States)
Arizona State Univ., Tempe, AZ (United States)
Argonne National Lab. (ANL), Lemont, IL (United States); Univ. of Illinois, Chicago, IL (United States)
Argonne National Lab. (ANL), Lemont, IL (United States)
Flatiron Institute, New York, NY (United States); Columbia Univ., New York, NY (United States)

We study the many-body electronic structure of the stoichiometric and electron-doped trilayer nickelate Pr4Ni₃O₈ in comparison to that of the stoichiometric and hole-doped infinite layer nickelate NdNiO₂ within the framework of density functional plus dynamical mean field theory, noting that Pr4Ni₃O₈ has the same nominal carrier concentration as NdNiO2 doped to a level of 1/3 holes/Ni. In this work, we find that the correlated Ni-3$$\textit{d}$$ 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, but differ in Fermiology. 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 5$$\textit{d}$$ electrons, as opposed to cuprates where it is realized via the oxygen 2$$\textit{p}$$ electrons.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; National Science Foundation (NSF); Simons Foundation

Grant/Contract Number:: AC02-06CH11357; 1904716

OSTI ID:: 1763989

Journal Information:: Physical Review B, Vol. 102, Issue 24; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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