Ab Initio Theory of Polar Semiconductor surfaces. II. (2x2) Reconstructions and Related Phase Transitions of GaAs(1¯1¯1¯)

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Ab Initio Theory of Polar Semiconductor surfaces. II. (2x2) Reconstructions and Related Phase Transitions of GaAs(1¯1¯1¯)

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Title: Ab Initio Theory of Polar Semiconductor surfaces. II. (2x2) Reconstructions and Related Phase Transitions of GaAs(1¯1¯1¯)
Author: Pandey, K.C.; Joannopoulos, John D.; Bar-Yam, Yaneer; Kaxiras, Efthimios

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Citation: Kaxiras, 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.
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Abstract: The (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.
Published Version: http://dx.doi.org/10.1103/PhysRevB.35.9636
Terms of Use: This article is made available under the terms and conditions applicable to Other Posted Material, as set forth at http://nrs.harvard.edu/urn-3:HUL.InstRepos:dash.current.terms-of-use#LAA
Citable link to this page: http://nrs.harvard.edu/urn-3:HUL.InstRepos:10605458
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