Computer-Aided Materials Design for semiconductors

Computer-aided materials design for semiconductors is reviewed. Reliable predictions are possible for a wide range of problems, such as the behavior of various heterovalent atomic species in III-V semiconductors, including C (conduction type), Si (DX-center), Ge (GaAs/Ge superlattices), S, Se and Te (passivation of GaAs surfaces), by using such computer-aided calculation techniques as pseudopotential methods.