Comparative many-body study of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Pr</mml:mi><mml:mn>4</mml:mn></mml:msub><mml:msub><mml:mi>Ni</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>8</mml:mn></mml:msub></mml:mrow></mml:math> and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>NdNiO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>
Jonathan Karp, Alexander Hampel, Manuel Zingl, Antía S. Botana, Hyowon Park, M. R. Norman, Andrew J. Millis
Abstract
We study the many-body electronic structure of the stoichiometric and electron-doped trilayer nickelate ${\mathrm{Pr}}_{4}{\mathrm{Ni}}_{3}{\mathrm{O}}_{8}$ in comparison to that of the stoichiometric and hole-doped infinite layer nickelate ${\mathrm{NdNiO}}_{2}$ within the framework of density functional plus dynamical mean field theory, noting that ${\mathrm{Pr}}_{4}{\mathrm{Ni}}_{3}{\mathrm{O}}_{8}$ has the same nominal carrier concentration as ${\mathrm{NdNiO}}_{2}$ 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 ${d}_{{x}^{2}\ensuremath{-}{y}^{2}}$ 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 $5d$ electrons, as opposed to cuprates where it is realized via the oxygen $2p$ electrons.