organic-inorganic lead-halide perovskites, potentials available or someone working on it?

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1

Dear all!

Is someone here working on recently popular lead-halide perovskite materials such as CH3NH3PbX3 (X=Cl, Br, I)? I am trying to find potentials for starters but only one paper published contains viable information (for DL_POLY code), see Mattoni et al., J. Phys. Chem. C, 2015.

I wonder if that potential code can be ported to LAMMPS? And, if in more general terms, LAMMPS is suitable? I just recently started LAMMPS coming from DFT and are not widely familiar with the pros and cons but of course read the introduction.

Any help or hint is greatly appreciated!

Yours truly,

Chris

2

The list of potentials (called pair styles in LAMMPS)
is here:
http://lammps.sandia.gov/doc/Section_commands.html#cmd-5
in the pair section.

Each entry is for a functional form, so if LAMMPS has one
that matches what you want, it is a matter of using
the correct coeffs for the specific material you list.
If it is a pairwise potential and LAMMPS does not
have the functional form (unlikely), then you
can also just use pair_style table, and tabulate
it yourself as input.

Steve