Abstract
The Li and Na trapped hole centres in MgO, CaO and SrO are studied with the periodic ab initio HartreeFock program CRYSTAL by using the supercell approach. A 64 atom supercell has been used that, in a preliminary investigation on the LiMgO system, has been shown to be large enough to reduce the defect-defect interaction to negligible values. The metal ion M + = Li +, Na + and its first nearest neighbours (six oxygen ions) have been allowed to relax. In all the cases the hole is localized on an oxygen ion (O −) and M + and O − relax in opposite directions. The calculated geometry after relaxation and the hyperfine and quadrupolar coupling constants are in reasonable agreement with data from ENDOR experiments.
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