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Phys. Rev. B 49, 16048–16051 (1994)

Effect of the Cu-Cu superexchange on the stability of Zhang-Rice singlets

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C. D. Batista and A. A. Aligia
Comisión Nacional de Energía Atómica, Centro Atómico Bariloche and Instituto Balseiro, 8400 S.C. de Bariloche, Río Negro, Argentina

Received 10 December 1993; published in the issue dated 1 June 1994

We solve exactly a Cu4O8 cluster with four and five holes, for parameters for which the low-energy physics of the three-band Hubbard model can be mapped exactly to a t-J model with J=0. When a Cu-Cu superexchange J is included, the mapping is no more exact. We investigate the quality of the mapping and the amount of nonorthogonal Zhang-Rice singlets of each low-energy eigenstate as a function of J. We also explain briefly how to calculate a property of the three-band model (such as the Cu and O photoemission intensity) using the t-J model.

© 1994 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.49.16048
DOI:
10.1103/PhysRevB.49.16048
PACS:
71.10.+x, 74.72.-h, 75.10.Jm