Character of Doped Holes in Nd1−xSrxNiO2

Abstract

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.