Theoretical Studies of Self-Diffusion an
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B.P. Uberuaga; G. Henkelman; H. JΓ³nsson; S.T. Dunham; W. Windl; R. Stumpf
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Article
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2002
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John Wiley and Sons
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English
β 512 KB
Density functional theory studies have been performed to investigate the mechanisms of self-diffusion in Ge and the clustering of B in Si. In the case of self-diffusion of Ge, we find within the harmonic transition state theory a diffusion prefactor for the vacancy mechanism which is in good agreeme