3d-Transition Metals in Cubic and Hexagonal Silicon Carbide
The electronic and structural properties of isolated 3d-transition metal impurities in 3C, 4H, and 2H silicon carbide have been investigated bytotal energy ab initio methods. The stability, spin states and transition energies of substitutional (Si sub-lattice) Cr, Mn, and Fe impurities in several charge states were computed. Our results are discussed in the context of available experimental data.
Roberta Nipoti, Antonella Poggi and Andrea Scorzoni
W.V.M. Machado et al., "3d-Transition Metals in Cubic and Hexagonal Silicon Carbide", Materials Science Forum, Vols. 483-485, pp. 531-534, 2005