Application of the Embedded-Atom Method to Covalent Materials: A Semiempirical Potential for Silicon

Abstract

The embedded-atom method, a semiempirical theory of metal bonding, is investigated as a method to calculate the bonding in a covalent material. A simple first-neighbor embedded-atom method model is sufficient to explain the geometry and structure of many metastable phases of silicon, but not its shear behavior. To obtain realistic shear behavior of silicon, an angle-dependent electron density is included to model the effects of bond bending. This model uses only the experimental bulk properties of silicon. Calculated properties of metastable phases and point defects are presented.