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Bond-order potential for silicon

B. A. Gillespie, X. W. Zhou, D. A. Murdick, H. N. G. Wadley, R. Drautz, D. G. Pettifor

Physical Review B, 75, 155207,1-10, (2007)

DOI: 10.1103/PhysRevB.75.155207

Download: BibTEX

The tight-binding description of covalent bonding is used to propose a four-level, bond-order potential for elemental silicon. The potential addresses both the σ and π bonding and the valence of this sp -valent element. The interatomic potential is parametrized using ab initio and experimental data for the diamond cubic, simple cubic, face-centered-cubic, and body-centered-cubic phases of silicon. The bond-order potential for silicon is assessed by comparing the predicted values with other estimates of the cohesive energy, atomic volume, and bulk modulus for the β -Sn, bc8, st12, and 46 clathrate structures. The potential predicts a melting temperature of 1650 ± 50 K in good agreement with the experimental value of 1687 K. The energetics of various high-symmetry point defect structures and the structure and energetics of small silicon clusters are investigated. The potential also provides a robust description of surface reconstructions; it notably predicts with high fidelity the surface formation energy of the (111) 7x7 dimer adatom stacking fault configuration.

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{"type":"article", "name":"b.a.gillespie20074", "author":"B. A. Gillespie and X. W. Zhou and D. A. Murdick and H. N. G. Wadley and R. Drautz and D. G. Pettifor", "title":"Bondorder potential for silicon", "journal":"Physical Review B", "volume":"75", "OPTnumber":"15", "OPTmonth":"4", "year":"2007", "OPTpages":"155207,1-10", "OPTnote":"", "OPTkey":"Molecular-dynamics simulation; scanning-tunneling-microscopy; total-energy calculations; wave basis-set; structural-properties; atomic-structure; clusters; surfaces; growth; semiconductors", "DOI":"10.1103/PhysRevB.75.155207"}
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