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 b onds weighted by a bond-order term. For the bond-order term the tight binding second moment approximation is used. The application to silico n in its diamond structure gives results comparable to those obtained with the Tersoff potential. A parameter set for GaAs is proposed yield ing elastic constants and surface and defect properties in good agreem ent with experimental and quantum mechanical results. Because of its g enerality and small number of fitting parameters, the potential is eas y to apply to a wide range of semiconducting materials.