Chemical binding and electronic structure of orthorhombic o’-sialon and silicon dioxynitride with substitution impurities (C, Al, Ga, Be, Mg)

Abstract

The self-consistent Xα discrete variation ab initio method is used to study the electronic structure and chemical binding in model clusters of orthorhombic O’-sialon and silicon oxynitride containing substitution impurities in cation sublattices. Changes in the local interatomic interactions and effective atomic charges induced by iso- and heterovalent substitutions of Si in Si2N2O (Si ⇒ C, Al, Ga, Be, Mg) are discussed.