The local lattice distortions around a Tl+-dimer substitutional
impurity in NaI and KI have been investigated by using a mixed ab initio/parametrized methodology. One important conclusion of
the work is that an explicit consideration of these distortions up
to at least the first four coordination shells of ions around the
impurity is needed in order to achieve a converged result for the
first- and second-shell distortions. After describing the lattice
distortions induced by both D4h and D2h
configurations, we analyse their relative stability by calculating
the defect formation energies. It is found that the D4h
configuration is lower in energy for both crystals, but the energy
difference is so small in the case of the NaI host lattice that the
two configurations can be considered degenerate for all practical
purposes. It is also found that inclusion of polarization
interactions is crucial in the stabilization of the defect in NaI.