Abstract
We review our recent results of the first principles calculation of the electronic structure of interstitial 3d transition atom impurities in silicon using the impurity Green’s function method and full-potential linearized augmented plane wave (FLAPW) method. We give a unified physical picture to the hyperfine and superhyperfine interaction data, g-values, spin-multiplets, donor and acceptor ionization transition energies, and spin-lattice relaxation time, comparing with the available experimental data.
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