Query on Al-Ga-N interaction

Dear users,

I am trying to model a system with Al, Ga and N atoms based on tersoff potential. The potential is available for AlN and GaN, but i could not find any parameters on Al-Ga. I am thinking of using the standard mixing rules. Has anyone tried and can comment on the accuracy ?


You can’t mix two many body potential parameter sets together as you will not have parameters for all necessary triplets such as Al-Ga-N or N-Al-Ga, etc. You either have to develop tersoff parameters for the cross interactions or you have to hybrid tersoff with something else that describes Al-Ga interactions. The key is to carefully validate the quality of the potentials against more accurate methods.