Abstract
The interaction of the copper d orbitals with the lattice is investigated with the goal of finding the lattice and orbital ground state in . Due to the considerable tetragonality of the crystal, the Kanamori interaction is strongly anisotropic. This results in a tendency to a lattice instability with rhombic distortion of the oxygen squares around the Cu ions. In the present approach, the experimentally observed partial occupation of - orbitals can be accounted for by the Jahn-Teller effect. The renormalization of the phonon spectrum due to virtual d-d orbital transitions is calculated using appropriate electronic and phononic model parameters. A qualitative agreement with some features in the experimental phonon spectra is obtained.
- Received 29 October 1991
DOI:https://doi.org/10.1103/PhysRevB.45.5633
©1992 American Physical Society