Density-functional calculations of carbon diffusion in GaAs
Latham, CD, Haugk, M, Jones, R, Frauenheim, T and Briddon, PR (1999) Density-functional calculations of carbon diffusion in GaAs Physical Review B: Condensed Matter and Materials Physics, 60 (22). pp. 15117-15122.
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Abstract
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.
Item Type: | Article | ||||||||||||||||||
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Divisions : | Faculty of Engineering and Physical Sciences > Chemistry | ||||||||||||||||||
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Date : | 1 December 1999 | ||||||||||||||||||
Identification Number : | 10.1103/PhysRevB.60.15117 | ||||||||||||||||||
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Additional Information : | Copyright 1999 The American Physical Society. | ||||||||||||||||||
Depositing User : | Symplectic Elements | ||||||||||||||||||
Date Deposited : | 14 Dec 2012 12:40 | ||||||||||||||||||
Last Modified : | 31 Oct 2017 14:53 | ||||||||||||||||||
URI: | http://epubs.surrey.ac.uk/id/eprint/741010 |
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