Infinite-layer fluoro-nickelates as $d^9$ model materials

Abstract

We study theoretically the fluoro-nickelate series $A$NiF${}_2$ ($A=$ 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 Ni${}^{1+}$ oxidation is realized and the low-energy physics is completely determined by the Ni-3$d$ bands only. 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.

arXiv comment6 pages, 4 tables, and 6 figures

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Cited by in corpus (10)

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• Dynamical Mean Field Studies of Infinite Layer Nickelates: Physics Results and Methodological Implications
• Nickelate superconductors: an ongoing dialog between theory and experiments
• Magnetic exchange coupling in cuprate-analog $d^9$ nickelates
• Infinite-layer nickelate superconductors: A current experimental perspective of the crystal and electronic structures
• Effect of epitaxial strain on the electronic structure and magnetic correlations in infinite-layer (Nd,Sr)NiO${}_2$
• Geometric effects in the infinite-layer nickelates
• Topotactic-hydrogen forms chains in $AB$O${}_2$ nickelate superconductors
• Designing nickelate superconductors with $d^8$ configuration exploiting mixed-anion strategy
• Single-layer T'-type nickelates: Ni${}^{1+}$ is Ni${}^{1+}$