Anomalous Behavior of the Ni1+ moment in bi-infinite-layered La3Ni2O5F
Abstract
The discovery of superconductivity in hole-doped Ni1+ systems with ``infinite layer" NiO2 square-lattices analogous to the Cu2+ CaCuO2 cuprate has renewed conflicting pictures of the Cu2+−Ni1+ similarities and distinctions. Recent synthesis of formal Ni1+ La3Ni2O5F with two infinite NiO2 layers per cell provides a novel member of this class. We find that Ni1+ in this material is unusually flexible. First principles density functional theory studies reveal a single partially occupied electron band derived from density in {\it three interstitial} layers that provides self-doping to a Ni1.09+ charge state. The blocking La(O/F)La layer provides isolation of the NiO2 bilayer to strictly two-dimensional electronic and magnetic systems. Fixed spin moment calculations of magnetic tendencies reveal behavior unlike previous nickelates, including an essentially vanishing differential susceptibility up to a large magnetic field and a metastable ferromagnetic (FM) state. Antiferromagnetic (AFM) order is favored energetically as expected; surprisingly both FM and AFM states are obtained without correlation (Hubbard U) corrections. Doping away from half-filling by an interstitial density derived band and likely two-dimensional fluctuations account for the lack of observation of any magnetic transition.
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BibTeX
@misc{song2026anomalous,
title = {{Anomalous Behavior of the Ni$^1+$ moment in bi-infinite-layered La$_3$Ni$_2$O$_5$F}},
author = {Young-Joon Song and W. E. Pickett and K. -W. Lee},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2606.28735},
eprint = {2606.28735},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2606.28735},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Anomalous Behavior of the Ni^1+ moment in bi-infinite-layered La_3Ni_2O_5F
AU - Young-Joon Song
AU - W. E. Pickett
AU - K. -W. Lee
PY - 2026
DA - 2026/09/20
PB - arXiv
DO - 10.48550/arxiv.2606.28735
UR - https://arxiv.org/abs/2606.28735
AB - The discovery of superconductivity in hole-doped Ni^1+ systems with ``infinite layer" NiO_2 square-lattices analogous to the Cu^2+ CaCuO_2 cuprate has renewed conflicting pictures of the Cu^2+−Ni^1+ similarities and distinctions. Recent synthesis of formal Ni^1+ La_3Ni_2O_5F with two infinite NiO_2 layers per cell provides a novel member of this class. We find that Ni^1+ in this material is unusually flexible. First principles density functional theory studies reveal a single partially occupied electron band derived from density in {\it three interstitial} layers that provides self-doping to a Ni^1.09+ charge state. The blocking La(O/F)La layer provides isolation of the NiO_2 bilayer to strictly two-dimensional electronic and magnetic systems. Fixed spin moment calculations of magnetic tendencies reveal behavior unlike previous nickelates, including an essentially vanishing differential susceptibility up to a large magnetic field and a metastable ferromagnetic (FM) state. Antiferromagnetic (AFM) order is favored energetically as expected; surprisingly both FM and AFM states are obtained without correlation (Hubbard U) corrections. Doping away from half-filling by an interstitial density derived band and likely two-dimensional fluctuations account for the lack of observation of any magnetic transition.
ER -