Semiempirical model of covalent bonding in silicon

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A simple, analytic model for energetics in silicon is presented. The model incorporates ionic core repulsions written as a pairwise repulsion between ions, and a cohesive energy written as a sum over valence-electron energies. The electrons form covalent bonds represented by pair potentials, and other interactions by a simple repulsive pair potential. The resulting model has a simpler interpretation and fewer parameters than previously published empirical potentials, yet yields structural results in better agreement with density-functional calculations and experimental observations. This shows that by representing cohesion in silicon explicitly in terms of electron bonds, and not by effective interactions between ions as has been done previously, a simple mathematical model can give a better insight into the physics of covalent bonding. © 1989 The American Physical Society.
Original languageEnglish
Pages (from-to)10351-10355
Number of pages5
JournalPhysical Review B
Issue number15
Publication statusPublished - 1989


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