3d-Transition Metals in Cubic and Hexagonal Silicon Carbide (original) (raw)

Materials Science Forum, 2005

Abstract

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.

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