Absence of mixed valency for Pr in pristine and hole-doped PrNiO$_2$
Abstract
Infinite-layer nickelates (NiO) exhibit some distinct differences as compared to cuprate superconductors, leading to a debate concerning the role of rare-earth ions (=La, Pr, Nd) in the low-energy many-body physics. Although rare-earth orbitals are typically treated as inert `core' electrons in studies, this approximation has been questioned. An active participation of states is most likely for PrNiO based on an analogy to cuprates where Pr cuprates differ significantly from other cuprates. Here, we adopt density functional plus dynamical mean field theory (DFT+DMFT) to investigate the role of Pr orbitals and more generally the correlated electronic structure of PrNiO and its hole-doped variant. We find that the Pr states are insulating and show no evidence for either a Kondo resonance or Zhang-Rice singlet formation as they do not have any hybridization channels near the Fermi energy. The biggest effects of hole doping are to shift the Pr and states further away from the Fermi energy while enhancing the Ni - O hybridization, thus reducing correlation effects as the O states get closer to the Fermi energy. We again find no evidence for either Kondo or Zhang-Rice physics for the states upon hole doping. We conclude by commenting on implications for other reduced valence nickelates.
Cite
@article{arxiv.2302.08460,
title = {Absence of mixed valency for Pr in pristine and hole-doped PrNiO$_2$},
author = {Xingyu Liao and Michael R. Norman and Hyowon Park},
journal= {arXiv preprint arXiv:2302.08460},
year = {2023}
}
Comments
12 pages, 13 figures