LAMMPS BOP potential for the Ga-As system developed by Murdick et al. (2006) v000

Ronald E. Miller
An analytic, bond-order potential (BOP) is proposed and parametrized for the gallium arsenide system. The potential addresses primary (σ) and secondary (π) bonding and the valence-dependent character of heteroatomic bonding, and it can be combined with an electron counting potential to address the distribution of electrons on the GaAs surface. The potential was derived from a tight-binding description of covalent bonding by retaining the first two levels of an expanded Green’s function for the σ...
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