RESUMO

LiF doped with Mg and Ti is the most widely used thermoluminescent (TL) dosimeter for a large variety of applications. It has been argued that the Mg dopant is the most important defect in the TL process. Besides the common F-centre defects in LiF, optical absorption measurements have suggested the presence of Mg-related absorption bands at 380 nm (3.26 eV), and 310 nm (4.0 eV) when LiF:Mg is exposed to ionizing radiation, whose origin is not yet well understood. This work presents an investigation of the role of defects induced by Mg interstitials in LiF through electronic structure calculations. The calculations show that Mg interstitials induce a local lattice distortion characterized by the displacement of two opposite fluorine atoms, adjacent to the magnesium, away from their original sites by an average distance of 0.6 Å each, while the closest Li atoms are displaced by 0.1 Å. This defect introduces electronic states in the band-gap that can trap excess electrons produced during irradiation, thus enhancing the efficiency of the detector. Holes, on the other hand, are created and trapped in orbitals of mainly Mg-3s character. Additionally, the results suggest that irradiation can simultaneously remove a Li atom nearby a Mg interstitial; substitute a Li by a Mg atom or create a Li vacancy plus a Mg substitutional, giving rise to defects within the LiF gap that are more stable thermodynamically than the Mg interstitial itself. Interestingly, under irradiation the energy levels obtained for LiF:Mg-Lisub + e - (3.486 eV) and LiF:Mg + e - (4.224 eV) defects are very close to the experimental absorption bands.