UCL logo

UCL Discovery

UCL home » Library Services » Electronic resources » UCL Discovery

A NEW MODEL FOR THE SELF-TRAPPED EXCITON IN ALKALI-HALIDES

SHLUGER, AL; GRIMES, RW; CATLOW, CRA; (1991) A NEW MODEL FOR THE SELF-TRAPPED EXCITON IN ALKALI-HALIDES. J PHYS-CONDENS MAT , 3 (18) 3125 - 3138.

Full text not available from this repository.

Abstract

We report a quantum mechanical study of the structural and spectroscopic properties of the self-trapped exciton in LiCl. Our method interfaces the quantum cluster calculations on a Li-10Cl4 cluster with a Mott-Littleton treatment of the relaxation of the surrounding lattice. Calculations on the V(k) centre give structures that are in very good agreement with Mott-Littleton calculations, and yield optical absorption energies that compare well with experimental values. Our study of the triplet ground state of the self-trapped exciton reveals a minimum energy structure of C2v symmetry caused by a small off-centre displacement (of congruent-to 0.07 angstrom) of the Cl2- (V(k)) ions which comprise the hole component of the exciton. The electron is in a largely delocalized state around the hole with both components localized more on the Cl ion that is displaced towards the perfect lattice site. The magnitude of the off-centre displacement is much less than in the earlier studies of Song et al. A key feature in the success of these calculations was the self-consistent polarization of the surrounding lattice to the quantum cluster.

Type:Article
Title:A NEW MODEL FOR THE SELF-TRAPPED EXCITON IN ALKALI-HALIDES
Keywords:NON-RADIATIVE DECAY, H CENTER PRODUCTION, INITIAL PRODUCTION, LATTICE-DEFECTS, CRYSTALS, CONFIGURATION, LUMINESCENCE, RELAXATION, CHLORIDES, CREATION
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Physics and Astronomy

Archive Staff Only: edit this record