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Manifest charge-transfer physics in T$^\prime$-La$_2$NiO$_4$

Strongly Correlated Electrons 2026-07-21 v1 Superconductivity

Abstract

The La2_2NiO4_4 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 La2_2CuO4_4 in the cuprate system, we here study La2_2NiO4_4 in the T^\prime-structure with square-planar oxygen coordination of Ni by means of first-principles many-body theory. The hypothetical T^\prime-La2_2NiO4_4 compound turns out to be a manifest charge-transfer insulator with a cuprate-like charge gap of 1.8\sim 1.8 eV. Upon doping, a strong carrier asymmetry is revealed, i.e. while holes dominantly enter O(2p)(2p)-derived states, electrons may become itinerant majorly within effective Ni-dx2y2d_{x^2-y^2} states. Nearest-neighbor antiferromagnetic ordering at stoichiometry appears absent in the T^\prime 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