Development of partial-charge potential for GaN

Partial-charged potentials for GaN are systematically developed that describe a wide range of structural properties, where the reference data for fitting the potential parameters are taken from ab initial calculations or experiments. The present potential model provides a good fit to different structural geometries and high pressure phases of GaN. The high-pressure transition from wurtzite to rock-salt structure is correctly predicted yielding the phase transition pressure of about 55 GPa, and the calculated volume change at the transition is in good agreement with experimental data. The results are compared with those obtained by ab initio simulations.