Abstract
We have used an expansion in Gaussian orbitals to make the first self-consistent calculation of the energy bands of O. Although the ordering of the bands at is identical to that calculated by Dahl and Switendick, there is considerable difference in the two sets of bands due to a much larger O -Cu hybridization in the self-consistent bands. Unlike Dahl and Switendick and in agreement with Elliott's interpretation of the excitonic data, we find that the spin-orbit splitting of the top of the valence band puts the level above the .
- Received 3 August 1979
DOI:https://doi.org/10.1103/PhysRevB.21.1549
©1980 American Physical Society