Abstract
Abstract The electronic structure of La2CuO4 is analyzed in terms of the Density Functional (DFT) band picture. The DFT results are mapped onto a generalized multi-band Hubbard model and numerical values for the complete set of parameters are extracted. A variety of experimebts probing the high energy (1–10 eV) scale are well described. In a subsequent mapping process based on cluster studies, several low energy (≲ 1 eV) model Hamiltonians are tested and their parameters are evaluated. The insulating phase is quantitatively described by a Heisenberg model with excitation energies in good agreement with experiment. Spectra for added electrons or holes are well described by symmetric one-band models which could be the basis for a description of the superconducting state.
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