Manifest charge-transfer physics in T$^\prime$-La$_2$NiO$_4$
Abstract
The LaNiO compound stabilizes in nature in the so-called T structure with octahedral oxygen coordination of the Ni site. Motivated by a similarly existing polymorph for LaCuO in the cuprate system, we here study LaNiO in the T-structure with square-planar oxygen coordination of Ni by means of first-principles many-body theory. The hypothetical T-LaNiO compound turns out to be a manifest charge-transfer insulator with a cuprate-like charge gap of eV. Upon doping, a strong carrier asymmetry is revealed, i.e. while holes dominantly enter O-derived states, electrons may become itinerant majorly within effective Ni- states. Nearest-neighbor antiferromagnetic ordering at stoichiometry appears absent in the T structure, in stark contrast to the strong antiferromagnetism in the T structure. Our theoretical study opens up new pathways for correlation physics in layered nickelates with challenging charge-transfer signatures, awaiting experimental inquiries.
Keywords
Cite
@article{arxiv.2607.19217,
title = {Manifest charge-transfer physics in T$^\prime$-La$_2$NiO$_4$},
author = {Wiktoria Lewandowski and Steffen Bötzel and Ilya M. Eremin and Frank Lechermann},
journal= {arXiv preprint arXiv:2607.19217},
year = {2026}
}
Comments
4 pages, 4 figures