THEORETICAL INVESTIGATIONS OF COLOR CENTERS IN ALKALI AZIDES

摘要

Theoretical investigations of color centers in alkali azides included point-ion calculations for F and F2(+) centers in NaN3, and an ab-initio molecular orbital calculation for N2(-) in NaN3. Calculated energy levels and spin-Hamiltonian parameters were compared with optical and ESR spectra. Supporting experiments correlated polarized optical and ESR spectra in NaN3, KN3, and RbN3 via isochronal annealing, and optical absorption bands were identified for both N2(-) and N4(-) defects. Non-local pseudopotential calcualtions for the F center in NaN3 are in progress.