A pseudopotential approach to the lattice parameters for GaAs containing impurity elements

A simple numerical calculation, which is applicable to estimate the impurity effects of tetrahedral compounds containing various kinds of impurity, is performed by using a pseudopotential perturbation treatment based on a simplified Heine‐Abarenkov model potential. The author proposes a new calculation method to determine potential parameters for the component elements of III–V compound semiconductors. Calculated values of total crystal energy and bulk modulus are in good agreement with the previously reported experimental data. A calculation application to GaAs lattice parameter changes caused by group VI elements (S, Se, Te) is successfully achieved.