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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
Divisions : Faculty of Engineering and Physical Sciences > Chemistry
Authors :
AuthorsEmailORCID
Latham, CDUNSPECIFIEDUNSPECIFIED
Haugk, MUNSPECIFIEDUNSPECIFIED
Jones, RUNSPECIFIEDUNSPECIFIED
Frauenheim, TUNSPECIFIEDUNSPECIFIED
Briddon, PRUNSPECIFIEDUNSPECIFIED
Date : 1 December 1999
Identification Number : 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
URI: http://epubs.surrey.ac.uk/id/eprint/741010

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