Theoretical studies of lattice defect creation induced by exciton self-trapping in solid Ne

Abstract

We have performed theoretical studies of the possible evolution of the self-trapped exciton (STE) into stable lattice defects in solid neon. The species considered include: the STE-bubble with symmetric elastic relaxation of the surrounding atoms; the STE-bubble which has induced several plastic deformations containing one or more Frenkel-type defect pairs (interstitial–vacancy pair). We also determined the potential energy surfaces connecting the original STE-bubble to the various Frenkel pairs. Some of the species studied may lead to stable lattice defects (Frenkel pairs) after the exciton has recombined. We have also evaluated the emission energy changes between the pure STE-bubble and those accompanied with one or two extra vacancies. The latter bands occur at energies smaller by about 30–66 meV than the regular STE-bubble and compare reasonably well with the experimental data. The excited Ar atom in solid Ne is also investigated.