Analytic bond-order potential for the gallium arsenide system

An analytic, bond-order potential BOP is proposed and parametrized for the gallium arsenide system. The potential addresses primary and secondary 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 and bond-order terms. Predictions using the potential were compared with independent estimates for the structures and binding energy of small clusters dimers, trimers, and tetramers and for various bulk lattices with coordinations varying from 4 to 12. The structure and energies of simple point defects and melting transitions were also investigated. The relative stabilities of the 001 surface reconstructions of GaAs were well predicted, especially under high-arsenicoverpressure conditions. The structural and binding energy trends of this GaAs BOP generally match experimental observations and ab initio calculations.

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