Local atomic structure of semiconductor alloys using pair distribution functions

We have developed a method of calculating the pair distribution function of binary semiconductor crystals and pseudobinary alloys with the zinc-blende structures. The pair distribution function is essentially the density-density correlation function and reveals the local structure directly. We have used a simple model using a harmonic potential with bond-stretching and bond-bending forces. The temperature dependence has been incorporated quantum mechanically. Results of this method are presented for both crystals (InAs and GaAs) and alloys ((Formula presented)(Formula presented)As). These results can be directly compared with x-ray and neutron-diffraction experiments.