A. Umerski et R. Jones, THE INTERACTION OF OXYGEN WITH DISLOCATION CORES IN SILICON, Philosophical magazine. A. Physics of condensed matter. Defects and mechanical properties, 67(4), 1993, pp. 905-915
The interaction of O with 90-degrees partial dislocations in Si is exa
mined using a cluster method with local-density-functional pseudo-pote
ntial theory. We consider several states of O at dislocation cores fir
stly which are normally reconstructed and secondly which contain solit
onic reconstructed bonding patterns. This topic has been the subject o
f a number of experiments by Sumino and his collaborators, and our ove
rall findings support his conclusions.