Environment-dependent interatomic potential for bulk silicon

  title={Environment-dependent interatomic potential for bulk silicon},
  author={Martin Z. Bazant and Efthimios Kaxiras and Jo{\~a}o Francisco Justo},
  journal={Physical Review B},
We use recent theoretical advances to develop a functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include an analysis of elastic properties for the diamond and graphitic structures and inversions of {ital ab initio} cohesive energy curves. The interaction model includes two-body and three-body terms which depend on the local atomic environment through an effective coordination number. This formulation is able to capture successfully (i) the… 

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