Abstract
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.
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Yurieva, É.I., Ivanovskii, A.L. Electronic Structure of 3d-Metal Impurities in Silicon Oxynitride. Journal of Structural Chemistry 42, 165–171 (2001). https://doi.org/10.1023/A:1010430327613
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DOI: https://doi.org/10.1023/A:1010430327613