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. The existence of a sizable negative contribution to from structural relaxation is confirmed. However, a still larger Coulomb repulsion gives rise to an overall positive . This result is not inconsistent with a negative in the compound chalcogenide glasses.
- Received 7 May 1982
DOI:https://doi.org/10.1103/PhysRevLett.49.823
©1982 American Physical Society