Infinite-layer fluoro-nickelates as d9 model materials
Résumé
We study theoretically the fluoro-nickelate series ANiF2 (A = Li, Na, K, Rb, Cs) in the tetragonal P 4/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 d 9 systems where the Ni 1+ oxidation is realized and the low-energy physics is exclusively determined by the Ni-3d bands. Fluoro-nickelates of this class thus offer an ideal platform for the study of intriguing physics that emerges out of the special d 9 electronic configuration, notably high-temperature unconventional superconductivity.
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