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Abstract
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 d 9 systems where the Ni1 + 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.
Highlights
METHODSThe recent discovery of superconductivity in Sr-doped NdNiO2 thin films [1] has attracted a remarkable research attention (see e.g. [2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17])
We use density functional theory to determine the structural parameters and the electronic band structure of these unprecedented compounds. We predict these materials as model d9 systems where the Ni1+ oxidation is realized and the low-energy physics is exclusively determined by the Ni-3d bands
Fluoro-nickelates of this class offer an ideal platform for the study of intriguing physics that emerges out of the special d9 electronic configuration, notably high-temperature unconventional superconductivity
Summary
The recent discovery of superconductivity in Sr-doped NdNiO2 thin films [1] has attracted a remarkable research attention (see e.g. [2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17]). We investigate theoretically the novel infinitelayer fluoro-nickelate series ANiF2, with A = Li, Na, K, Rb, Cs (see Fig. 1) These materials can in principle be synthesized from existing fluoro-perovskite precursors through a topotactic reduction process similar to that used to obtain their oxide counterparts [1, 23,24,25], using an epitaxial thin-film approach to stabilize their structure [1, 26]. In such a hypothetical ANiF2 series the Ni atom is combined with monovalent elements so that the Ni1+ oxidation state can be ideally expected. The effect of charge carrier doping was studied using a charged-cell approach with a compensating background, which has been shown to be as good as the virtual crystal approximation for the reference LaNiO2 nickelate [8]
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