Modeling of Covalent Bonding in Solids by Inversion of Cohesive Energy Curves

Details Modeling of Covalent Bonding in Solids by Inversion of Cohesive Energy Curves Modeling of Covalent Bonding in Solids by Inversion of Cohesive Energy Curves

1996-04-25

arxiv.org/abs/mtrl-th/9604005v3

Phys. Rev. Lett. 77 (1996) 4370-3

Physics

Condensed Matter

Materials Science

4 pages revtex (twocolumn, psfig), 3 figures. Title and some wording (but no content) changed since original submission on 24

Scientific paper

10.1103/PhysRevLett.77.4370

We provide a systematic test of empirical theories of covalent bonding in solids using an exact procedure to invert ab initio cohesive energy curves. By considering multiple structures of the same material, it is possible for the first time to test competing angular functions, expose inconsistencies in the basic assumption of a cluster expansion, and extract general features of covalent bonding. We test our methods on silicon, and provide the direct evidence that the Tersoff-type bond order formalism correctly describes coordination dependence. For bond-bending forces, we obtain skewed angular functions that favor small angles, unlike existing models. As a proof-of-principle demonstration, we derive a Si interatomic potential which exhibits comparable accuracy to existing models.

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