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Exact diagonalization calculations of hole binding around Ni impurities in Ni-substituted cuprate superconductors

Kenji Tsutsui, Atsushi Toyama, Takami Tohyama, Sadamichi Maekawa

DOI 10.1103/PhysRevB.80.224519 · Physical Review B

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Abstract

We examine the influence of Ni impurity in cuprates on the distribution of hole carriers by performing numerically exact diagonalization calculations for a model consisting of Cu 3d, Ni 3d, and O 2p orbitals. Using realistic parameters for the system, we find that a hole is predominantly bound to O 2p orbitals around the Ni impurity forming the Zhang-Rice doublet. This imposes strong restrictions on modeling Ni-substituted cuprates. We propose a resonant inelastic x-ray scattering experiment for Ni K edge to confirm hole binding around the Ni impurity.

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