nickelate superconductor, Nd 1− x Sr x NiO 2, using density functional theory plus dynamical mean-field theory calculations. Starting with the multiorbital compound SrNiO 2, our calculations show that despite large charge-carrier doping from SrNiO 2 to LaNiO 2, the Ni-3 d total occupancy is barely changed due to the decreased hybridization with the occupied oxygen-2 p states and increased hybridization with the unoccupied La-5 d states. Thus …
We study the normal state electronic structure of the recently discovered infinite-layer nickelate superconductor, , using density functional theory plus dynamical mean-field theory calculations. Starting with the multiorbital compound , our calculations show that despite large charge-carrier doping from to , the total occupancy is barely changed due to the decreased hybridization with the occupied oxygen- states and increased hybridization with the unoccupied states. Thus, using as a reference, is naturally and conclusively found to be a multiorbital electronic system with characteristic Hund's metal behaviors, such as metallicity, the importance of high-spin configurations, tendency towards orbital differentiation, and the absence of magnetism in regimes which are ordered according to static mean-field theories. Our results are in good agreement with the existing spectroscopic studies and make an essential step towards an understanding of the electronic structures of .