6533b7d8fe1ef96bd126b5de

RESEARCH PRODUCT

Theoretical investigation of the self-trapped hole in alkali halides. I. Long-range effects within the model hamiltonian approach

subject

description

A small-radius polaron model of the self-trapped hole (Vk-center) in alkali halide crystals is presented. Along with the usual contributions, the electronic polarization is also included in accordance with the electronic polaron theory of Toyozawa. It is shown that the exact solution of the problem within the Landau-Pekar approximation leads to multi-hole quantum states accompanied by the relevant electronic and lattice polarizations. As an example the KCl crystal is considered, for which the Vk-center structure as well as the self-trapping energy are computed. While solving our equations, the local symmetry of the defect is taken into account allowing us to consider a comparatively spread wave function of the hole. The results obtained demonstrate the importance of chemical-type interactions within the Vk-center.