Multiple lattice inversion approach to interatomic potentials for compound semiconductors Original Research Article

A new approach to developing interatomic pair potentials for III–V compound semiconductors is presented. By using Chen–Möbius multiple lattice inversion technique, the interatomic potentials of GaAs are extracted from a set of ab initio total energy curves of zincblende GaAs as well as of some related virtual structures. The obtained potentials are then used to calculate static properties and phonon-dispersion curves of GaAs as a comparative study of the other similar work. The calculated static properties and the phonon-dispersion curves in the low frequency regime are in good agreement with experimental data. It turns out that these potentials give an overall description of the static and dynamic properties. It is expected that the simple pair potentials might be used to investigate the large-scale dynamic process.