Structure and Stability of Small Self-interstitial Clusters in Si: Prediction by First Principles-based Monte Carlo Simulations

Abstract

We present an efficient computational method for determining the ground-state configurations of self-interstitial clusters in Si, based on a combination of continuous random network model, Metropolis Monte Carlo sampling, and Keating-like valence bond model. Using the new approach, we have determined the structure and stability of small interstitial clusters (In, 3 < n < 12). The results are in good agreement with first principles results.