Abstract
The one-hole valence spectrum of YBa2Cu3O7 is calculated using an accurate tight-binding hamiltonian and a Hubbard model to treat correlation effects. Intra-atomic Coulomb integrals for holes sitting on Cu or O sites are considered and the one-hole self-energy is computed in the low density approximation. The calculated spectrum is compared with photoemission and X-ray emission experiments. This allows to point out a number of problems that arise in assigning the observed structures to a specific atom and to understand some aspects of the data. To evaluate the role of the surface in determining the shape of the photoemission energy distribution curves, the one-hole spectrum is calculated for the Ba-O4 surface. Oxygen induced surface states are shown to be important in determining the intensity of the observed structures.
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Calandra, C., Minerva, T. Correlated one-hole spectra of YBa2Cu3O7 in the bulk and at the surface. Z. Physik B - Condensed Matter 77, 357–368 (1989). https://doi.org/10.1007/BF01453783
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DOI: https://doi.org/10.1007/BF01453783