Abstract
In this work we perform a theoretical investigation on the atomic structure, atomic geometry, and formation energy of isolated substitutional and interstitial Ti impurities in cubic silicon carbide (3C–SiC), using the spin-polarized full-potential linearized augmented plane wave method. For each configuration, the atoms around the impurity site are allowed to relax without any constraints, following the damped Newton dynamics scheme. The overall structural stability is analyzed in the light of the electronic structure and the bonding features.
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