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 :	Name Email ORCID Latham, CD Haugk, M Jones, R Frauenheim, T Briddon, PR
Date :	1 December 1999
DOI :	10.1103/PhysRevB.60.15117
Related URLs :	Publisher
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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