ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Analytic bond-order potential for the gallium arsenide system

D. A. Murdick, X. W. Zhou, H. N. G. Wadley, D. Nguyen-Manh, R. Drautz, D. G. Pettifor.

Physical Review B, 73, 045206,1-20, (2006)

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 and π 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-arsenic-overpressure conditions. The structural and binding energy trends of this GaAs BOP generally match experimental observations and ab initio calculations.

Keyword(s): Scanning-tunneling-microscopy; molecular-beam epitaxy; total-energy calculations; simple-cubic phase; wave basis-set; GaAs surfaces; interatomic potentials; electronic-structure; semiconductor surfaces; multicomponent systems
DOI: 10.1103/PhysRevB.73.045206
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