Abstract

We formulate an intervalley effective-mass theory within a consistent pseudopotential scheme, and apply it in an extensive study of various donors in Si. When the impurity pseudopotentials are required to reproduce the experimental transition energies of the free-atom core, the theoretical predictions are substantially independent of the particular form of the assumed pseudopotential. Screening due to the host valence electrons is obtained within the nonlinear Thomas-Fermi approximation. We discuss shallow group-V and deep group-VI substitutional donors; we also analyze in detail the ``inverted ground state'' structure of an interstitial Li donor.

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