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- W2085134186 abstract "Abstract To interpret recent polarization dependent, k-resolved valence band photoemission measurements for Sr2CuO2Cl2, a model substance for cuprates, LDA+U bandstructure calculations are performed and presented in terms of a multi-band effective model for the CuO2 plane with strong on-site Coulomb (Hubbard's U) repulsion involved. As the second step the basic set of electronic orbitals is subdivided into two subsets depending on the energy positions and occupancy of orbitals of different symmetry. For the first subset (in-plane copper dx2−y2 and oxygen pσ orbitals) the effects of strong Ud and Up interactions are taken into account explicitly. That leads to an effective t−t′−t″−J model and a photohole created in the photoemission process is considered as the Zhang – Rice singlet. For the second subset (the out-of-plane and the rest of in-plane orbitals) the predicted LDA+U bandstructure is sufficient to describe a photohole as a one-particle state with higher binding energy." @default.
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- W2085134186 date "1999-01-01" @default.
- W2085134186 modified "2023-10-01" @default.
- W2085134186 title "Multi-band effective tight-binding model for the CuO2 plane and hole dispersion in Sr2CuO2Cl2" @default.
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- W2085134186 doi "https://doi.org/10.1016/s0921-4526(98)00739-x" @default.
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