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We examine the influence of Ni impurity in cuprates on the distribution ofhole carriers by performing numerically exact diagonalization calculations fora model consisting of Cu3d, Ni3d, and O2p orbitals. Using realistic parametersfor the system, we find that a hole is predominantly bound to O2p orbitalsaround the Ni impurity forming the Zhang-Rice doublet. This imposes strongrestrictions on modeling Ni-substituted cuprates. We propose a resonantinelastic x-ray scattering experiment for Ni K-edge to confirm hole bindingaround the Ni impurity.

Hole Binding around Ni Impurity in Cuprates