Hello community,
This is partially a lammps question but I will still drop it here because the work I am about to cite belongs to Ray Shan.
I wonder if Ray or anyone else can comment on the quality of the HfO2 COMB parametrization provided with the lammps distro when computing surface properties of such a system. The original PRB 2010 talks about proper ranking of 111, 001 and 100 monoclinic HfO2 surfaces with values close to those of DFT calculations. I wonder if Ray or others can comment on further testing they may have done of surface properties for this particular system with the COMB or similar many body potentials.
Thanks,
Carlos