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    Diagonal superexchange in a simple square CuO2 lattice

    V. A. Gavrichkov1,2, S. I. Polukeev1,3, and S. G. Ovchinnikov1

    Phys. Rev. B 112, 134424 – Published 15 October, 2025

    DOI: https://doi.org/10.1103/k5lk-2by6

    Abstract

    Many microscopic models with the interaction between the next-nearest neighbors as a key parameter for cuprate physics have inspired us to study the diagonal superexchange interaction in a CuO2 layer. Our investigation shows that models with extended hopping provide a correct representation of magnetic interactions only in a hypothetical square CuO2 layer, where the diagonal superexchange interaction with the next-nearest neighbors always has an antiferromagnetic (AFM) nature. The conclusions are based on the symmetry prohibition on the ferromagnetic contribution to the diagonal superexchange between the next-nearest neighbors for a simple square CuO2 layer rather than for a real CuO2 layer, where diagonal AFM superexchange may be overestimated. We also discuss the reasons for magnetic frustration effects and high sensitivity of spin nanoinhomogeneity to square symmetry breaking.

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