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dc.contributor.authorKaxiras, Efthimios
dc.contributor.authorBar-Yam, Yaneer
dc.contributor.authorJoannopoulos, John D.
dc.contributor.authorPandey, K.C.
dc.date.accessioned2013-05-01T19:05:50Z
dc.date.issued1987
dc.identifier.citationKaxiras, 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.en_US
dc.identifier.issn1098-0121en_US
dc.identifier.urihttp://nrs.harvard.edu/urn-3:HUL.InstRepos:10605457
dc.description.abstractA 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.en_US
dc.description.sponsorshipEngineering and Applied Sciencesen_US
dc.language.isoen_USen_US
dc.publisherAmerican Physical Societyen_US
dc.relation.isversionofhttp://dx.doi.org/10.1103/PhysRevB.35.9625en_US
dash.licenseLAA
dc.titleAb Initio Theory of Polar Semiconductor Surfaces. I. Methodology and the (22) Reconstructions of GaAs(111)en_US
dc.typeJournal Articleen_US
dc.description.versionVersion of Recorden_US
dc.relation.journalPhysical Review Series Ben_US
dash.depositing.authorKaxiras, Efthimios
dc.date.available2013-05-01T19:05:50Z
dc.identifier.doi10.1103/PhysRevB.35.9625*
dash.contributor.affiliatedKaxiras, Efthimios


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