Abstract
We report local-density-functional calculations of hybridization matrix elements and effective electron-electron interactions in Cu defining a general effective Hamiltonian that we propose as an appropriate starting point for many-body calculations in this material. The parameter values lend support to an Anderson lattice model. We find the impurity approximation to this model yields a magnetic ground state of symmetry, a 1-2-eV insulating gap bounded by ionization and affinity levels of the same symmetry, and a calculated spectral weight in qualitative agreement with photoemission experiments. We discuss anticipated modification of these results by lattice effects.
- Received 10 May 1988
DOI:https://doi.org/10.1103/PhysRevB.38.6650
©1988 American Physical Society