Plienbumrung, TharathepSchmid, Michael ThobiasDaghofer, MariaOleś, Andrzej M.2023-08-102023-08-1020212410-38961858021960http://nbn-resolving.de/urn:nbn:de:bsz:93-opus-ds-134305http://elib.uni-stuttgart.de/handle/11682/13430http://dx.doi.org/10.18419/opus-13411We investigate charge distribution in the recently discovered high-𝑇𝑐 superconductors, layered nickelates. With increasing value of charge-transfer energy, we observe the expected crossover from the cuprate to the local triplet regime upon hole doping. We find that the 𝑑-𝑝 Coulomb interaction 𝑈𝑑𝑝 makes Zhang-Rice singlets less favorable, while the amplitude of local triplets at Ni ions is enhanced. By investigating the effective two-band model with orbitals of 𝑥2-𝑦2 and s symmetries we show that antiferromagnetic interactions dominate for electron doping. The screened interactions for the s band suggest the importance of rare-earth atoms in superconducting nickelates.eninfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/4.0/530article2021-09-13