Influence of Ti, V, and Ni Dopants on the Electronic Structure and Chemical Bonding in Cubic Silicon Carbide |
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| Authors: | É I Yurieva A L Ivanovskii |
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| Institution: | (1) Institute of Solid State Chemistry, Ural Branch, Russian Academy of Sciences, Ekaterinburg |
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| Abstract: | The electronic structure and chemical bond parameters were studied for 3C–SiC systems with Ti, V, and Ni dopants by the ab initio discrete variation method. Possible dopant (M) sites in crystal are taken into account. As dopant sites we consider the interstitial (Mi) and substitution (Ms) positions. Pair type defects are modeled: Mi–Si vacancy and Ms–Sii defect. |
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