Have anyone ever used GaAs potentials? (ANNK potential & modifed Sayed potential)

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1

Dear colleagues

I’m wondering if anyone have experience on GaAs potentials, which is not embedded LAMMPS yet.
There are a few Types of potentials for In-Ga-As alloys depending on objectives of their own, but I found 2 potentials are relatively simple to implement on current LAMMPS.

1st: Karsten Albe, Kai Nordlund, Janne Nord, Antti Kuronen, PRB 66, 2002
2nd: K.Nordlund, J. Nord, J. Frantz, J. Keinoen, Comput. Mat. Sci. 2000.

I’ve some parameters for GaAs according to these papers, but structural properties (c11,c12,c44 in cubic material) are deviated from specified values on paper, but I cannot get a clue where these difference comes from.
(whether MD fluctuation, or mistake in potential implement process)

I’m wondering if anyone has same experience as mine.
I would really appreciate any comment on this.

P.S. I’m not posting potential files, because i’m not sure whether file attachment would help(it may just increase message size). If anyone need the files, please tell me.

2

I don't know if this is related to the recent Albe potential questions,
but if not, Aidan may wish to comment.

Steve

3

Elastic constants are a good way to check a potential. If calculated
correctly, you should be able to match the published values within a few
per cent. The point defect energies are also good tests. Finally, I will
note that the GaN.tersoff file reproduces the Albe potential for gallium
nitride, so if you diligently study how that was accomplished, and if you
are able to reproduce results from Albe's GaN papers, you should have no
trouble with GaAs.

Aidan