Abstract
Ab initio total-energy calculations were used to examine (2×2) reconstruction models for the (111) and (1¯1¯1¯) surfaces of GaAs. For the (111) surface the lowest-energy Ga-vacancy geometry is determined; several mechanisms for Ga-vacancy formation are examined and other reconstructions are discussed. For the (1¯1¯1¯) surface it is shown that the As-vacancy model is unlikely and other geometries are considered.
- Received 18 December 1985
DOI:https://doi.org/10.1103/PhysRevB.33.4406
©1986 American Physical Society