Abstract
The energies of the ground states of the interstitial lithium donor in silicon have been calculated for interstitial T d and D 3 d site symmetries. It is shown that the assumption of the D 3 d site symmetry for the lithium donor is favorable for the experimental fact of an “inverted” Group-V-like ground state. The lowest ground state is the 1 s ( A 2 u + E g + E u ) state with the ionization energy of 30 MeV, lying about 1.5 MeV below the 1 s ( A 1 g ) state. The corresponding observed values are 32.81 MeV and 1.8 MeV, respectively. It is shown that the “inverted” Group-V-like ground state is attributed to the orthogonalization effect to the core state of lithium in silicon and the interstitial nature of the lithium donor.
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