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Article Dans Une Revue Journal of Physics: Materials Année : 2020

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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Dates et versions

hal-03357480 , version 1 (28-09-2021)

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Fabio Bernardini, Valerio Olevano, Xavier Blase, Andrés Cano. Infinite-layer fluoro-nickelates as d9 model materials. Journal of Physics: Materials, 2020, 3 (3), pp.035003. ⟨10.1088/2515-7639/ab885d⟩. ⟨hal-03357480⟩

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