We study theoretically the fluoro-nickelate series ANiF2 (A= Li, Na, K, Rb, Cs) in the tetragonal P4/mmm infinite-layer structure. We use density functional theory to determine the structural parameters and the electronic band structure of these unprecedented compounds. Thus, we predict these materials as model d9 systems where the Ni1+ oxidation is realized and the low-energy physics is completely determined by the Ni-3d bands only. Fluoro-nickelates of this class thus offer an ideal platform for the study of intriguing physics that emerges out of the special d9 electronic configuration, notably high-temperature unconventional superconductivity.
@article{arxiv.1911.11788,
title = {Infinite-layer fluoro-nickelates as $d^9$ model materials},
author = {F. Bernardini and V. Olevano and X. Blase and A. Cano},
journal= {arXiv preprint arXiv:1911.11788},
year = {2020}
}