Empirical bond-order potential for semiconductors

An empirical bond-order potential for semiconductors is developed. The total energy is expressed as the sum of contributions of individual bonds weighted by a bond-order term. For the bond-order term the tight binding second moment approximation is used. The application to silicon in its diamond structure gives results comparable to those obtained with the Tersoff potential. A parameter set for GaAs is proposed yielding elastic constants and surface and defect properties in good agreement with experimental and quantum mechanical results. Because of its generality and small number of fitting parameters, the potential is easy to apply to a wide range of semiconducting materials.