Abstract
The effective Hubbard for the bonding coordination defect in glassy Se is investigated. This is accomplished by applying local-density total-energy calculations directly to charged defects in a superlattice configuration. The existence of a large negative contribution to , arising from interconversion between dangling-bond and threefold-coordinated structures, is confirmed. However, a still larger Coulomb repulsion gives rise to an overall positive .
- Received 7 September 1982
DOI:https://doi.org/10.1103/PhysRevB.27.6311
©1983 American Physical Society