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Original Articles

Bond order potentials for the atomistic simulation of covalent systems

Pages 85-93 | Received 05 Jul 1994, Accepted 28 Oct 1994, Published online: 27 Sep 2006
 

Abstract

An angularly dependent many-atom expansion has recently been derived for the bond energy within the tight-binding model for electronic structure. It accounts properly for directional bonding in covalent materials. The application of the method to sp-valent systems is presented here. In particular, for silicon, structural energy differences, surface reconstruction, the Jahn-Teller distortion at a vacancy, and the structure of the liquid have all been modelled successfully.

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