Kaxiras, EfthimiosBar-Yam, YaneerJoannopoulos, John D.Pandey, K.C.2009-05-211986Kaxiras, Efthimios, Yaneer Bar-Yam, John D. Joannopoulos, and K.C. Pandey. 1986. (2x2) reconstructions of the {111} polar surfaces of GaAs. Physical Review B 32(6): 4406-4409.1098-0121http://nrs.harvard.edu/urn-3:HUL.InstRepos:2966793Ab 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.en-US10.1103/PhysRevB.33.4406