Kaxiras, EfthimiosBar-Yam, YaneerJoannopoulos, John D.Pandey, K.C.2013-05-011987Kaxiras, Efthimios, Yaneer Bar-Yam, John D. Joannopoulos, and K.C. Pandey. 1987. Ab initio theory of polar semiconductor surfaces. II. (2x2) reconstructions and related phase transitions of GaAs(1¯1¯1¯). Physical Review B 35 (18): 9636-9643.1098-0121http://nrs.harvard.edu/urn-3:HUL.InstRepos:10605458The (2×2) reconstructions of GaAs(1¯ 1¯ 1¯) are studied with use of a theoretical approach based on the calculation of the total energy in the context of density-functional theory and the pseudopotential approximation. New models are proposed for the As-rich and Ga-rich reconstructions. The relative chemical potential plays a crucial role in determining the lowest-energy configuration. The total-energy versus chemical-potential curves indicate the possibility of phase transitions between different configurations. One such transition concerning the experimentally observed (√19 × √19 ) reconstruction can be explained as an intermediate phase between the proposed low-energy (2×2) reconstructions.en-USJournal Article2013-05-0110.1103/PhysRevB.35.9636