Electronic Structure of 3d-Metal Impurities in Silicon Oxynitride

The electronic structure and nature of chemical bonding in orthorhombic Si₂N₂O with substitution impurities (all 3d-atoms) in the cation sublattice have been investigated by the self-consistent ab initio discrete variation method. Consistent changes in the energy structure, interatomic interaction parameters, effective atomic charges, and local moments of substitution 3d-impurities in the series under study are discussed.