SYSTEMATIC-APPROACH TO DEVELOPING EMPIRICAL POTENTIALS FOR COMPOUND SEMICONDUCTORS

A systematic approach to the derivation of empirical potentials for III-V semiconductors is developed. The validity of the approach is confirmed by the calculations of elastic constants for AlAs, GaAs, and InAs, and of excess energies of various monolayer superlattices. The cohesive energy as a function of volume and atomic displacement for AlAs and GaAs is also investigated by introducing the interatomic potentials for cation-cation and anion-anion pairs. Results compare favorably with the available experimental results and ab initio pseudopotential calculations. These empirical potentials for III-V semiconductors should be as accurate as those already existing in the literature for elemental semiconductors. © 1990 The American Physical Society.