Theory of self-diffusion in GaAs

Preprint

2 December 1996

preprint
Published by arXiv in arXiv

https://doi.org/10.48550/arXiv.cond-mat/9612026

Abstract

Ab initio molecular dynamics simulations are employed to investigate the dominant migration mechanism of the gallium vacancy in gaas as well as to assess its free energy of formation and the rate constant of gallium self-diffusion. our analysis suggests that the vacancy migrates by second nearest neighbour hops. the calculated self-diffusion constant is in good agreement with the experimental value obtained in ^69 GaAs/ ^71 GaAs isotope heterostructures and at significant variance with that obtained earlier from interdiffusion experiments in GaAlAs/GaAs-heterostructures.

Keywords

MOLECULAR DYNAMICS
NEAREST NEIGHBOUR
INITIO MOLECULAR
RATE CONSTANT
MIGRATION
DIFFUSION
AB INITIO
VACANCY
GAAS AB

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Version 1, 1996-12-02, ArXiv

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