Browsing by Author "Schmid, Michael Thobias"

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    Character of doped holes in Nd1-xSrxNiO2
    (2021) Plienbumrung, Tharathep; Schmid, Michael Thobias; Daghofer, Maria; Oleś, Andrzej M.
    We 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.