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Lookup NU author(s): Professor Patrick Briddon
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Self-consistent-charge density-functional tight-binding (SCC-DFTB) calculations have been performed to survey the potential-energy surface for a single interstitial carbon atom introduced into GaAs. The results provided a possible model for the diffusion of carbon through GaAs with an activation energy of less than 1 eV. The carbon atom moves via split-interstitial and bond-centered configurations. Subsequently, the energetics of the model reaction were refined using a fully self-consistent density-functional method, AIMPRO. These calculations were found to be in good agreement with the more approximate SCC-DFTB results. Experimental studies have also found an activation energy of ∼1 eV for carbon migration in heavily doped material. ©1999 The American Physical Society.
Author(s): Latham CD, Haugk M, Jones R, Frauenheim Th, Briddon PR
Publication type: Article
Publication status: Published
Journal: Physical Review B - Condensed Matter and Materials Physics
Year: 1999
Volume: 60
Issue: 22
Pages: 15117-15122
Print publication date: 01/12/1999
ISSN (print): 0163-1829
ISSN (electronic): 1550-235X
Publisher: American Physical Society
URL: http://dx.doi.org/10.1103/PhysRevB.60.15117
DOI: 10.1103/PhysRevB.60.15117
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