An empirical potential for the calculation of the atomic structure of extended defects in wurtzite GaN

The Stillinger–Weber potential has been parametrized for GaN with bond-type dependent parameters to allow efficient atomic simulations of large systems containing wrong, dangling and extra bonds. The input data for the fit are the experimental elastic constants of wurtzite structure and wrong bond energies deduced from ab initio calculation. The potential in then applied to zincblende structure and to planar defects. The predicted values are compared to experimental observation and previous computations.