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.
Available under License : See the attached licence file.
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.
|Divisions :||Faculty of Engineering and Physical Sciences > Chemistry|
|Date :||1 December 1999|
|Identification Number :||https://doi.org/10.1103/PhysRevB.60.15117|
|Related URLs :|
|Additional Information :||Copyright 1999 The American Physical Society.|
|Depositing User :||Symplectic Elements|
|Date Deposited :||14 Dec 2012 12:40|
|Last Modified :||23 Sep 2013 19:54|
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