about the combination rules of tersoff potential

Dear all,

I want to combine the tersoff potential of AlN and GaN, but I do not know the combination rules, can anyone tell me?

Many thanks

Xiaojing

Dear all,

        I want to combine the tersoff potential of AlN and GaN, but I do not
know the combination rules, can anyone tell me?

have you checked the original papers by tersoff describing the
potential functions?

axel.

If the N parameters are exactly the same for the AlN and GaN potentials, then you may try to come up with the Al-Ga cross terms. First use the mixing rule to determine bigA, bigB, lambda and alpha. Then set the symmetry term m to 1, angular terms c and h to 0 and d to 1. Last define a proper cutoff that cuts between 1NN and 2NN of Al-Ga.

There, now you have a first hack at the Al-Ga-N Tersoff potential, but this only works if you have the same N.

Ray