Ab initio modeling of boron clustering in silicon

We present results of ab initio calculations for the structure and energeti cs of boron-interstitial clusters in Si and a respective continuum model fo r the nucleation, growth, and dissolution of such clusters. The structure o f the clusters and their possible relationship to boron precipitates and in terstitial-cluster formation are discussed. We find that neither the local- density approximation nor the generalized-gradient approximation to the den sity-functional theory result in energetics that predict annealing and acti vation experiments perfectly well. However, gentle refitting of the numbers results in a model with good predictive qualities. (C) 2000 American Insti tute of Physics. [S0003- 6951(00)04539-3].