Comment on "relevance of Cu- 3d multiplet structure in models of high- Tc cuprates"

ALIGIA, A.A.

Physical Review B

American Physical Society

Año: 2020 vol. 102

2469-9950

In a recent work [Jiang et al., Phys. Rev. B 101, 035151 (2020)2469-995010.1103/PhysRevB.101.035151], the authors solved a model with a Cu impurity in an O-2p band as an approximation to the local electronic structure of a hole doped cuprate. One of their conclusions is that the ground state has only ≈50% overlap with a Zhang-Rice singlet (ZRS). This claim is based on the definition of the ZRS in a different representation, in which the charge fluctuations at the Cu site have been eliminated by a canonical transformation. The correct interpretation of the results, based on known low-energy reduction procedures for a multiband model including 3d8 and 3d10 configurations of Cu, indicates that this overlap is near 94%.