Understanding magnetism in infinite-layer nickelates ab initio*

Since the discovery of superconductivity in Sr-doped NdNiO₂ [1], magnetism has been ruled out [2] as being part of the equation in superconducting layered nickelates. Even though NdNiO₂ (containing NiO₂ layers with
Ni⁺:d⁹ cations) should be magnetically similar to the cuprates, it turns out to be drastically different [3]. In this talk, we will analyze the underlying electronic-structure mechanisms that lead to such different behavior in infinite-layer nickelates. In particular, we will describe the tendency towards magnetic order in a series of DFT-based ab initio calculations carried out on RNiO$_2$ (R:Nd, La).


[1] Danfeng Li et al., Nature 572, 624 (2019).
[2] George A. Sawatzky, Nature 572, 592 (2019).
[3] Antia S. Botana and Michael R. Norman, arxiv/1908.10946 (2019).