Ab Initio Theory of Polar Semiconductor Surfaces. I. Methodology and the (22) Reconstructions of GaAs(111)

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Ab Initio Theory of Polar Semiconductor Surfaces. I. Methodology and the (22) Reconstructions of GaAs(111)

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Title: Ab Initio Theory of Polar Semiconductor Surfaces. I. Methodology and the (22) Reconstructions of GaAs(111)
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. I. Methodology and the (22) reconstructions of GaAs(111). Physical Review Series B 35, no. 18: 9625-9635.
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Abstract: A methodology is developed for the theoretical study of the polar surfaces of compound semiconductors. It is based on the calculation of the total energy in the context of density-functional theory in the pseudopotential approximation. The method is used to investigate the (2×2) reconstructions of GaAs(111). Emphasis is given to the relative chemical potential, which plays a crucial role in determining the lowest-energy geometry for surfaces with different stoichiometries. The total-energy versus chemical-potential curves indicate that there are at least two stable reconstructions. We predict one to be an As-triangle geometry and the other the Ga vacancy.
Published Version: http://dx.doi.org/10.1103/PhysRevB.35.9625
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:10605457
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