Abstract
Using the discrete variation procedure we investigated the electronic structure, charge distributions, and chemical bonding in solid solutions of variable composition based on β-Si3N4 with Si substituted by Al and N substituted by O (the general composition \(SI_{6 - x} Al_x O_x N_{8 - x} \)). The electronic processes at the initial stage of SiAlON formation were studied (x = 1, 2) considering different distributions of Al–O pairs in the lattice of β-Si3N4. The distribution mode of the dopant is found to be a more significant factor affecting the electronic structure of sialons compared to increased Al–O content; in particular, clusterization of dopant pairs leads to increased forbidden gap and splitting of the upper and lower valence bands. The results of calculations are used to interpret the systematic variations in the functional properties of β-sialons depending on their chemical composition.
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Ryzhkov, M.V., Ivanovskii, A.L. Electronic Structure and Chemical Bonding in β-Sialons. Journal of Structural Chemistry 43, 18–25 (2002). https://doi.org/10.1023/A:1016057412847
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DOI: https://doi.org/10.1023/A:1016057412847