Reverse Monte Carlo modeling of amorphous silicon

摘要: An implementation of the Reverse Monte Carlo algorithm is presented for study amorphous tetrahedral semiconductors. By taking into account a number constraints that describe bonding geometry along with radial distribution function, we construct model silicon using reverse monte carlo technique. Starting from completely random configuration, generate containing 500 atoms closely reproducing experimental static structure factor and bond angle in improved agreement electronic properties. Comparison made to existing models, importance suitable beside data stressed.