InAs Tersoff Potential

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1

Dear all,

I’m trying to do some MD simulation on InAs. I’m wondering how I can find or build the InAs tersoff potential.

Thanks in advances.

Best,

Reza

2

There is no InAs.tersoff file in the current lammps distribution, but perhaps someone on this mailing list has one and is willing to share it with you. If you want to build it, it’s pretty straightforward:

- look for the value of each parameter in the InAs Tersoff parametrisation paper you’re interested in
- create a clean InAs.tersoff file, using for example the GaN.tersoff file and cleaning all the fields
- fill in the fields with the values you picked up from the paper, making use of mixing rules if specified in the paper.

Pay special attention to the dimensionality of the bond-order parameters. Depending on the authors, they might be atom-type, bond-type, or even angle-type. Anyway, you can have any of these in lammps thanks to the format of the Tersoff potential file (all i-j-k combinatorics explicitly defined). Check http://lammps.sandia.gov/doc/pair_tersoff.html for more information.

Arthur

3

Dear Arthur,

Thank you so much for your great comment.

Best,

Reza