Abstract
By use of ab initio density-functional total-energy calculations a point defect with a negative Hubbard is identified, for the first time, in a chalcogenide system. It is found that in two noninteracting neutral Se antisite defects are unstable toward the formation of a pair of noninteracting oppositely charged Se antisites. The correlation energy gained is 0.3 eV per electron pair.
- Received 14 July 1988
DOI:https://doi.org/10.1103/PhysRevLett.61.1772
©1988 American Physical Society