Structural stability, electronic structure, and magnetism of the d9 double infinite-layer La3Ni2O5F under chemical pressure and epitaxial strain
Abstract
Nickelate materials exhibit rich electronic properties that can be engineered toward cuprate-like regimes through topotactic and mixed-anion chemistry. Using first-principles calculations, we investigate the newly synthesized double infinite-layer oxyfluoride La3Ni2O5F and its evolution under chemical pressure and epitaxial strain. The calculated phonon spectrum confirms the dynamical stability of the reported double infinite-layer crystal structure. Further, we find a highly two-dimensional cuprate-like Fermi surface dominated by Ni-dx2−y2 states, with a moderate rare-earth-derived self-doping yielding an effective ∼ d1.2x2−y2 filling. These electronic features remain remarkably robust under both chemical pressure and epitaxial strain. Spin-polarized calculations further reveal an extended manifold of nearly degenerate magnetic configurations with different in-plane and out-of-plane spin arrangements. Compressive strain further enhances this magnetic frustration while leaving the underlying electronic structure largely unchanged. Our results thus identify La3Ni2O5F as a promising cuprate analogue and establish lattice engineering as an effective strategy for fine tuning its electronic and magnetic properties.
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BibTeX
@misc{madani2026structural,
title = {{Structural stability, electronic structure, and magnetism of the $d^9$ double infinite-layer La$_3$Ni$_2$O$_5$F under chemical pressure and epitaxial strain}},
author = {K. Madani and Q. Meier and A. Cano},
howpublished = {HAL},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2607.22029},
eprint = {2607.22029},
archivePrefix = {arXiv},
url = {https://hal.science/hal-05846525v1},
note = {CC BY-NC-SA},
}
RIS
TY - UNPB
TI - Structural stability, electronic structure, and magnetism of the d^9 double infinite-layer La_3Ni_2O_5F under chemical pressure and epitaxial strain
AU - K. Madani
AU - Q. Meier
AU - A. Cano
PY - 2026
DA - 2026/10/31
PB - HAL
DO - 10.48550/arxiv.2607.22029
UR - https://hal.science/hal-05846525v1
AB - Nickelate materials exhibit rich electronic properties that can be engineered toward cuprate-like regimes through topotactic and mixed-anion chemistry. Using first-principles calculations, we investigate the newly synthesized double infinite-layer oxyfluoride La_3Ni_2O_5F and its evolution under chemical pressure and epitaxial strain. The calculated phonon spectrum confirms the dynamical stability of the reported double infinite-layer crystal structure. Further, we find a highly two-dimensional cuprate-like Fermi surface dominated by Ni-d_x^2−y^2 states, with a moderate rare-earth-derived self-doping yielding an effective ∼ d^1.2_x^2−y^2 filling. These electronic features remain remarkably robust under both chemical pressure and epitaxial strain. Spin-polarized calculations further reveal an extended manifold of nearly degenerate magnetic configurations with different in-plane and out-of-plane spin arrangements. Compressive strain further enhances this magnetic frustration while leaving the underlying electronic structure largely unchanged. Our results thus identify La_3Ni_2O_5F as a promising cuprate analogue and establish lattice engineering as an effective strategy for fine tuning its electronic and magnetic properties.
ER -