Partial-charged potentials for GaN are systematically developed that describes 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 described 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.
Revised: April 20, 2011 |
Published: September 1, 2006
Citation
Gao F., R. Devanathan, T. Oda, and W.J. Weber. 2006.Development of Partial-Charge Potential for GaN.Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 250, no. 1-2:50-53.PNNL-SA-46767.doi:10.1016/j.nimb.2006.04.082