Neodymium ions as charge reservoir in : From lack of long-range order to electron-doping-induced antiferromagnetism
Phys. Rev. B 113, 085148 – Published 25 February, 2026
DOI: https://doi.org/10.1103/lfzf-jbz4
Abstract
We study magnetism in the electron-doped infinite-layer nickelate . We perform an unrestricted Hartree-Fock calculation for a tight-binding model which contains both nickel and neodymium orbitals. We reproduce the self-doping effect, which is the escape of charge onto the neodymium bands. By fixing all free parameters to realistic values we find that undoped lies right outside the antiferromagnetic (AFM) region of the phase diagram. This is consistent with experiments, which find no long-range order in the ground state of , yet see short-range AFM correlations and broad magnetic excitations. We also find that the self-doping effect leads to a dramatic increase in the stability of the AFM solution upon electron doping—a behavior that is strikingly different from what is, for instance, observed in the cuprates. Finally, for smaller charge transfer energies than suggested for , the self-doping effect may be quite strong and stabilize various stripe configurations already on the mean-field level.