A calculation of parameter set of Stillinger-Weber type interatomic potential for some semiconductors by using force-matching method

In this study the force matching (FM) method were applied to the Stillinger- Weber (S-W) type interatomic potential. The force matching method consists of a numerical optimization procedure which tries to match as closely as possible ab initio derived forces with a classical potential, using a rich parameterization. Starting with the diamond structure crystal and using 216 atoms in an ideal bulk like configuration some studies were performed by this method for the crystalline bulk Si and Ge. We have carried out the calculations firstly evaluating the lattice sums to ensure that the diamond structure was indeed the most stable periodic arrangement of atoms by changing the parameters and fitting the Stillinger- Weber forces to the ab initio forces. The results were compared with the previous works done by Stillinger- Weber and Ding-Andersen for Si and Ge respectively and seen a good agreement. Thermodynamic and structural properties and pair and radial distribution function analysis of Si and Ge elements were also done. Science Code : 404.05.01 Key Words : Stillinger- Weber Potential, Force Matching Method, ab initio Forces, Si, Ge, PDF, RDF.