Abstract
The electronic structure and chemical binding parameters of impurity atoms M = Cr, Mn, Fe, Co in cubic silicon carbide are considered in DFT (density functional theory) and Xα-DV (discrete variation) approximations. A scheme for calculating the binding energies in the cluster approach is suggested. Stoichiometric and superstoichiometric models of impurity incorporation are investigated. The binding energy is higher for the stoichiometric model. In the superstoichiometric model, the titanium and iron atoms preferably occupy the Si4 interstice. For all other atoms, the M→Si, Si→i model is preferable. The incorporated impurity weakens the basic Si–C bonds.
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Yurieva, É.I. Ab Initio Modeling of Interatomic Interactions in 3C–SiC:M, M = Cr, Mn, Fe, Co. Journal of Structural Chemistry 45, 194–200 (2004). https://doi.org/10.1023/B:JORY.0000048868.70484.b9
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DOI: https://doi.org/10.1023/B:JORY.0000048868.70484.b9