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

F. Bernardini, V. Olevano, X. Blase +1

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 dete…