Abstract
The electronic structure of undoped cuprates is reanalyzed with the help of the LDA+U approach of density functional theory. It is found that in-plane oxygen orbitals forming π-bonds with copper are in energetic concurrence to those forming the Zhang-Rice singlet. The corresponding bands display a surprisingly large c-axis dispersion due to hybridization with unoccupied cation d-states in the adjacent layers. Hence, they must have relevance to c-axis magnetic coupling. In view of this situation, the Emery model is incomplete for the description of magnetism of undoped cuprates.
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Eschrig, H., Koepernik, K., Chaplygin, I. (2003). Towards Models of Magnetic Interactions in the Cuprates. In: Hewson, A.C., Zlatić, V. (eds) Concepts in Electron Correlation. NATO Science Series, vol 110. Springer, Dordrecht. https://doi.org/10.1007/978-94-010-0213-4_5
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DOI: https://doi.org/10.1007/978-94-010-0213-4_5
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