Local lattice relaxation around Tl substitutional impurities in a NaI(Tl) scintillator crystal

A Thallium (Tl) L3-edge x-ray absorption experiment was performed on a NaI(Tl) scintillation crystal at room temperature using fluorescence detection. The data analysis provides clear evidence for a ≃5 % average bond length expansion of the first shell I atoms surrounding the Tl impurities with respect to the Na-I crystallographic bond-length. Possible evidence for a slight expansion of the second and third shells is obtained. The data are compatible with a previous experiment performed at liquid nitrogen temperature considering thermal expansion. A critical review of existing theoretical predictions and density functional theory supercell calculations support present findings and suggest the opportunity to perform a high quality temperature dependent experiment.