Wavefunctions of the divacancy in silicon

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Abstract
Hyperfine interaction data from ENDOR measurements on paramagnetic centres in silicon give important information of electron wavefunctions. A comparison is made between data on the positive and the negative charge states of the divacancy. For this comparison a phenomenological description is developed. The difference between wavefunctions of lattice defects like the divacancy, and coulombic centres like substitutional single and double donors leads to the supposition that in lattice defects electrons experience a potential which results from an extended lattice distortion. The data of the divacancy wavefunctions are related to other experimental observations on the divacancy. Correction terms to the dipole-dipole part of the hyperfine interaction of an LCAO scheme are elaborated. They can account qualitatively for experimental deviations from the simple LCAO model. Quantitatively, the corrections do not allow for further identifications of hyperfine interactions with next-nearest-neighbour lattice sites.