PATH-INTEGRAL SIMULATION OF CRYSTALLINE SILICON

A Monte Carlo path-integral simulation of crystalline silicon has been performed with the empirical interatomic potential developed by Still inger and Weber. Several finite-temperature properties (potential ener gy, radial distribution function, and quantum delocalization) have bee n calculated and compared with experimental data and with classical si mulation results. The employed quantum method leads to an adequate des cription of quantum effects such as zero-point vibrations, and reprodu ces the crossover to the classical limit at high temperatures. Deviati ons of the simulated vibrational energies from those derived from expe riment are due. to the limitations of the potential model, which overe stimates the vibrational frequencies of the solid.