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In a recent work [M. Jiang, M. Moeller, M. Berciu, and G. A. Sawatzky, Phys. Rev. B textbf{101}, 035151 (2020)], 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 $sim 50$ % 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 3d$^8$ and 3d$^{10}$ configurations of Cu, indicates that this overlap is near 94 %.
We revisit the problem of the spectra of two holes in a CuO$_{2}$ layer, modeled as a Cu-d$^{8}$ impurity with full multiplet structure coupled to a full O-2p band as an approximation to the local electronic structure of a hole doped cuprate. Unlike
To date, there has been no evidence for the macroscopic structural phase transition to the low temperature tetragonal structure (LTT) with a space group P42/ncm in high-TC cuprate of rare earth-free La2-xSrxCuO4 (LSCO). By investigating Cu-NMR on sin
We present ab-initio calculations of effective magnetic exchange, $J$, as well as Hubbard parameters ($t$, $U$ and $delta varepsilon$) as a function of the local distribution of doping atoms for the high-$T_c$ superconducting $rm (Ca_xLa_{1-x})(Ba_{1
We present a self-consistent RVB theory which unifies the metallic (superconducting) phase with the half-filling antiferromagnetic (AF) phase. Two crucial factors in this theory include the RVB condensation which controls short-range AF spin correlat
A major challenge in understanding the cuprate superconductors is to clarify the nature of the fundamental electronic correlations that lead to the pseudogap phenomenon. Here we use ultrashort light pulses to prepare a non-thermal distribution of exc